JAZL/ChemGist-CHON huggingface dataset:
Compound: 3343-15-5
SMILES: O=C(N[C@@H](O)C)[C@@H]1C=C2c3c4c([nH]cc4C[C@H]2N(C1)C)ccc3
InChIKey: WYTJZJPVCDWOOI-KANYHAFZSA-N
Synonyms: 3343-15-5, AKOS040752813
Theoretical properties:
molecular_formula: C18H21N3O2
molecular_weight: 311.4 g/mol
exact_mass: 311.16337692 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 68.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ergoline is a core structure in many alkaloids and their synthetic derivatives. Ergoline alkaloids were first characterized in ergot. Some of these are implicated in the condition of ergotism, which can take a convulsive form or a gangrenous form. Even so, many ergoline alkaloids have been found to be clinically useful. Annual world production of ergot alkaloids has been estimated at 5,000–8,000 kg of all ergopeptines and 10,000–15,000 kg of lysergic acid, used primarily in the manufacture of semi-synthetic derivatives.
Others, such as lysergic acid diethylamide, better known as LSD, a semi-synthetic derivative, and ergine, a natural derivative found in Argyreia nervosa, Ipomoea tricolor and related species, are known psychedelic substances.
Compound: SCHEMBL985327
SMILES: C1(=C)[C@@H]2[C@H](C(C)(C)C2)CCC(=CCC1)C
InChIKey: NPNUFJAVOOONJE-ZIAGYGMSSA-N
Synonyms: SCHEMBL985327, (1R,9S)-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A β-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has <i>S</i> configuration while the remaining stereocentre has <i>R</i> configuration. It is the most commonly occurring form of β-caryophyllene, occurring in many essential oils, particularly oil of cloves.
Compound: SABINENE
SMILES: C1(=C)C2C(C(C)C)(C2)CC1
InChIKey: NDVASEGYNIMXJL-UHFFFAOYSA-N
Synonyms: SABINENE, 3387-41-5, Sabinen, 1-Isopropyl-4-methylenebicyclo[3.1.0]hexane, Bicyclo[3.1.0]hexane, 4-methylene-1-(1-methylethyl)-, THUJENE, 4(10)-, DTXSID70863164, CHEBI:50027, NSC-407278, 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane, Bicyclo(3.1.0)hexane, 4-methylene-1-(1-methylethyl)-, 4-methylidene-1-propan-2-ylbicyclo(3.1.0)hexane, 1-ISOPROPYL-4-METHYLENEBICYCLO(3.1.0)HEXANE, RefChem:55455, DTXCID301341343, 222-212-4, 7D1TL44GPC, 4(10)-Thujene, 4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane, MFCD00064917, Sabenene, Thuj-4(10)-ene, Sabinene (70%), C16777, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane, NSC 407278, 4-Methylene-1-(1-methylethyl)-bicyclo[3.1.0]hexane, spice, spiciness, Marjoram, beta-sabinene, Citrus, Laurus nobilis, Norway spruce, trans-Sabinene, clausena anisata, Holm Oak, (R)-sabinene, bicyclic monoterpene, Sabinene (stab.), EU Nat, US Nat, Sabinene (Standard), (+/-)-Sabinene, Sabinene (>70%), (1S)-(Z)-sabinene, Sabinene, natural, 75%, SCHEMBL60243, SCHEMBL286519, CHEMBL452687, orb1299095, orb3139935, SCHEMBL11178300, SABINENE NATURAL TANACETANE, KAA40816, NSC407278, AKOS024318970, SABINENE (STABILIZED WITH TBC), EBC-617136, HY-108943R, FS138861, MS-22801, DB-048514, HY-108943, (+/-)-Sabinene 100 microg/mL in Methanol, CS-0032596, 1-isopropyl-4-methylene-bicyclo[3.1.0]hexane, 5-isopropyl-2-methylene-bicyclo[3.1.0]hexane, E75933, EN300-250199, F864102, Q421278, [3.1.0]hexane,4-methylene-1-(1-methylethyl)-bicyclo, 4-methylene-1-(1-methylethyl)-yl)-bicyclo[3.1.0]hexane
Theoretical properties:
molecular_formula: C10H16
molecular_weight: 136.23 g/mol
exact_mass: 136.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Sabinene is a thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. It has a role as a plant metabolite.
chebi: A thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species.
chembl: SABINENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Sabinene is a natural bicyclic monoterpene with the molecular formula C10H16.  It is isolated from the essential oils of a variety of plants including Marjoram, holm oak (Quercus ilex) and Norway spruce (Picea abies).  It has a strained ring system with a cyclopentane ring fused to a cyclopropane ring.
Sabinene is one of the chemical compounds that contributes to the spiciness of black pepper and is a major constituent of carrot seed oil. It also occurs in tea tree oil at a low concentration. It is also present in the essential oil obtained from nutmeg, Laurus nobilis, and Clausena anisata.
Compound: 2,6,6,9-tetramethylcycloundeca-1,4,8-triene
SMILES: C1(=CCCC(=CCC(C=CC1)(C)C)C)C
InChIKey: FAMPSKZZVDUYOS-UHFFFAOYSA-N
Synonyms: 2,6,6,9-tetramethylcycloundeca-1,4,8-triene, DTXSID50863940, RefChem:1060192, DTXCID00812509, HUMULENE (alpha), Humulene; alpha-Caryophyllene, Spectrum_000133, a-Caryophyllene, 96%, SpecPlus_000469, Spectrum2_001995, Spectrum3_001125, Spectrum4_001969, KBioGR_002442, KBioSS_000593, DivK1c_006565, SCHEMBL157914, SPBio_002209, KBio1_001509, KBio2_000593, KBio2_003161, KBio2_005729, KBio3_002089, FC180105
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Vetivazulene
SMILES: c1(c2-c(c(C)ccc1)cc(c2)C(C)C)C
InChIKey: APVKGMMYGFJZHY-UHFFFAOYSA-N
Synonyms: Vetivazulene, 2-Isopropyl-4,8-dimethylazulene, 5DFF5RUP6X, EINECS 208-450-1, DTXSID80200940, AZULENE, 2-ISOPROPYL-4,8-DIMETHYL-, Azulene, 4,8-dimethyl-2-(1-methylethyl)-, 4,8-DIMETHYL-2-(1-METHYLETHYL)AZULENE (ACI), 4,8-dimethyl-2-propan-2-ylazulene, RefChem:194156, DTXCID10123431, 4,8-DIMETHYL-2-(1-METHYLETHYL)AZULENE, APVKGMMYGFJZHY-UHFFFAOYSA-N, 529-08-8, 4,8-dimethyl-2-(propan-2-yl)azulene, UNII-5DFF5RUP6X, SCHEMBL2581740, SCHEMBL6303227, NS00042487, Q2862043
Theoretical properties:
molecular_formula: C15H18
molecular_weight: 198.30 g/mol
exact_mass: 198.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Vetivazulene is an azulene derivate obtained from vetiver oil. It is a bicyclic sesquiterpene and an isomer of guaiazulene.
Compound: SCHEMBL189536
SMILES: C12=CC(CCC1C2(C)C)C
InChIKey: KALFVDDBBPRATR-UHFFFAOYSA-N
Synonyms: SCHEMBL189536
Theoretical properties:
molecular_formula: C10H16
molecular_weight: 136.23 g/mol
exact_mass: 136.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: BETA-PHELLANDRENE
SMILES: C1(C=CC(C(C)C)CC1)=C
InChIKey: LFJQCDVYDGGFCH-UHFFFAOYSA-N
Synonyms: BETA-PHELLANDRENE, 555-10-2, p-Mentha-1(7),2-diene, 2-p-Menthadiene, 3-Isopropyl-6-methylene-1-cyclohexene, Cyclohexene, 3-methylene-6-(1-methylethyl)-, PHELLANDRENE, BETA, 3-Methylene-6-(1-methylethyl)cyclohexene, 4-Isopropyl-1-methylene-2-cyclohexene, 3-methylidene-6-propan-2-ylcyclohexene, DTXSID4052215, CHEBI:48741, NSC-53044, 2KK225M001, RefChem:29809, DTXCID201079569, 209-081-9, 3-Isopropyl-6-methylenecyclohex-1-ene, .beta.-Phellandrene, b-phellandrene, 3-methylidene-6-(propan-2-yl)cyclohex-1-ene, 3-Methylene-6-(1-methylethyl)-Cyclohexene, b-Phellandrene (stabilized with 0.1% Hydroquinone), beta-Phellandren, UNII-2KK225M001, HSDB 4080, beta -phellandrene, 3-isopropyl-6-methylene-cyclohexene, EINECS 209-081-9, MFCD23701544, NSC 53044, Phellandrene, .beta., Epitope ID:123895, SCHEMBL154149, CHEMBL444254, orb1689870, BETA-PHELLANDRENE [HSDB], .BETA.-PHELLANDRENE [MI], 3-Isopropyl-6-methylenecyclohexene, HY-N8573, NSC53044, (+/-)-.BETA.-PHELLANDRENE, AKOS016008994, EBC-618092, FM71450, 3-Isopropyl-6-methylene-1-cyclohexene #, MS-22800, SY411876, DB-366528, 3-methylene-6-(1-methylethenyl)-cyclohexane, CS-0148637, NS00012811, C19818, F82843, EN300-2528048, Q19606727
Theoretical properties:
molecular_formula: C10H16
molecular_weight: 136.23 g/mol
exact_mass: 136.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
odor: PLEASANT ODOR
boiling_point: 171.00 to 174.00 °C. @ 760.00 mm Hg
flash_point: 120 °F.
vapor_pressure: 1.59 [mmHg]
Descriptions:
pubchem: Beta-phellandrene is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic). It has a role as a plant metabolite.
chebi: One of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (<em>cf</em>. α-phellandrene, where both of them are endoocyclic).
chembl: BETA-PHELLANDRENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phellandrenes are  organic compounds with the formula C10H16. They have a similar molecular structure and similar chemical properties. α-Phellandrene and β-phellandrene are cyclic monoterpenes and are double-bond isomers. In α-phellandrene, both double bonds are endocyclic, and in β-phellandrene, one of them is exocyclic. Both are insoluble in water, but miscible with organic solvents.
Compound: Cycloheptatriene
SMILES: C1=CC=CCC=C1
InChIKey: CHVJITGCYZJHLR-UHFFFAOYSA-N
Synonyms: Cycloheptatriene, 544-25-2, 1,3,5-CYCLOHEPTATRIENE, Tropilidene, Tropilidine, Tropiliden, P58Q106NTF, DTXSID5073909, RefChem:129514, DTXCID7041708, 208-866-3, Cyclohepta-1,3,5-triene, Cycloheptatrien, Tropyliden, Zykloheptatrien, 1H-[7]annulene, MFCD00004146, Cycloheptatriene; Tropiliden; Tropilidene, EINECS 208-866-3, UN2603, Tropilidin, Cycloheptatriene, 95%, UNII-P58Q106NTF, SCHEMBL19169, SCHEMBL36401, SCHEMBL126523, SCHEMBL833241, SCHEMBL834526, SCHEMBL835480, SCHEMBL5315146, SCHEMBL5315732, CHEBI:37519, BBL027452, SBB061185, STL373480, AKOS000121113, FC60817, UN 2603, DB-052570, NS00022348, ST51047237, D89271, Cycloheptatriene [UN2603]  [Flammable liquid], Q421640, InChI=1/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H
Theoretical properties:
molecular_formula: C7H8
molecular_weight: 92.14 g/mol
exact_mass: 92.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 23.5 [mmHg]
Descriptions:
pubchem: Cyclohepta-1,3,5-triene is a cycloheptatriene with unsaturation at positions 1, 3 and 5. It is an annulene and a cycloheptatriene.
chebi: A cycloheptatriene with unsaturation at positions 1, 3 and 5.
wikipedia: Cycloheptatriene (CHT) is an organic compound with the formula C7H8. It is a closed ring of seven carbon atoms joined by three double bonds (as the name implies) and four single bonds. This colourless liquid has been of recurring theoretical interest in organic chemistry. It is a ligand in organometallic chemistry and a building block in organic synthesis. Cycloheptatriene is not aromatic, as reflected by the nonplanarity of the methylene bridge (−CH2−) with respect to the other atoms; however the related tropylium cation is, rendering the compound relatively suspectible to oxidation.
SMILES: OC/C=C(\CCC=C(C)C)/C
InChIKey: GLZPCOQZEFWAFX-YFHOEESVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The (2<i>Z</i>)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass.
chembl: NEROL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Fluorone
SMILES: O=c1cc-2oc3c(cccc3)cc2cc1
InChIKey: FRIPRWYKBIOZJU-UHFFFAOYSA-N
Synonyms: Fluorone, 3H-Xanthen-3-one, 3-Isoxanthone, 3H-Xanthene, 3-oxo-, 494-41-7, 7X94VF2YWN, UNII-7X94VF2YWN, xanthen-6-one, SCHEMBL223274, SCHEMBL8947841, SCHEMBL29791652, DTXSID60462625, Q3030785
Theoretical properties:
molecular_formula: C13H8O2
molecular_weight: 196.20 g/mol
exact_mass: 196.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Fluorone is a heterocyclic chemical compound.  It forms the core structure for various chemicals, most notably fluorone dyes, including fluorescein, erythrosine and rhodamine.  It is an isomer of xanthone, sometimes referred to as an isoxanthone.
SMILES: OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
InChIKey: CRDAMVZIKSXKFV-YFVJMOTDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The (2-<i>trans</i>,6-<i>trans</i>)-stereoisomer of  farnesol.
chembl: FARNESOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: a farnesol
SMILES: OCC=C(CCC=C(CCC=C(C)C)C)C
InChIKey: CRDAMVZIKSXKFV-UHFFFAOYSA-N
Synonyms: a farnesol, RefChem:1075118, Spectrum_001282, trans,trans-Farnesol; trans-Farnesol, SpecPlus_000549, Spectrum2_001397, Spectrum3_001070, Spectrum4_001221, SCHEMBL58069, KBioGR_001682, KBioSS_001762, DivK1c_006645, SPBio_001414, GTPL3215, orb1299430, orb3139646, SCHEMBL2852929, SCHEMBL9953423, CHEMBL4464165, KBio1_001589, KBio2_001762, KBio2_004330, KBio2_006898, KBio3_001880, CRDAMVZIKSXKFV-UHFFFAOYSA-N, AKOS025244058, MB00132, NCI60_004648, NS00099595, 2,6,10-DODECATRIEN-1-OL, 3,7,11-TRIMETHYL
Theoretical properties:
molecular_formula: C15H26O
molecular_weight: 222.37 g/mol
exact_mass: 222.198365449 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 16
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Farnesol is a natural 15-carbon  organic compound which is an acyclic sesquiterpene alcohol. Under standard conditions, it is a colorless liquid. It is hydrophobic, and thus insoluble in water, but miscible with oils.  As the pyrophosphate ester, farnesol is a precursor to many terpenes and terpenoids. It is a constitutional isomer of Nerolidol.
SMILES: N(=N\c1cc(/N=N/c2c(N)cc(N)cc2)ccc1)\c3c(N)cc(N)cc3
InChIKey: BDFZFGDTHFGWRQ-MJPLYFDISA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A bis(azo) compound that is 1,1'-(1,3-phenylene)bis(diazene) in which both azene hydrogens are replaced by 2,4-diaminophenyl groups. A metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. Its dihydrochloride salt is also a biological dye known as Bismark brown Y.
SMILES: N(=N/c1c(ccc(c1)/N=N/c2c(N)cc(N)c(c2)C)C)\c3c(N)cc(N)c(c3)C
InChIKey: SOJKLCSQJMPLCK-TUUFZWAFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O(c1c(/N=N/c2c(O)ccc3c2cccc3)cc(OC)cc1)C
InChIKey: GJUABKCEXOMRPQ-FMQUCBEESA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)CCC/C=C\1/C[C@@H]2[C@@H](/C=C/[C@@H](O)C(CC#CC)C)[C@H](O)C[C@@H]2C1
InChIKey: HIFJCPQKFCZDDL-ACWOEMLNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A carbobicyclic compound that is prostaglandin I<small><sub>2</sub></small> in which the endocyclic oxygen is replaced by a methylene group and in which the (1<i>E</i>,3<i>S</i>)-3-hydroxyoct-1-en-1-yl side chain is replaced by a (3<i>R</i>)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl group. A synthetic analogue of prostacyclin, it is used as the trometamol salt (generally by intravenous infusion) for the treatment of peripheral vascular disease and pulmonary hypertension.
chembl: ILOPROST is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: 3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
SMILES: OC(C=C)(CCC=C(CCC=C(C)C)C)C
InChIKey: FQTLCLSUCSAZDY-UHFFFAOYSA-N
Synonyms: 3,7,11-Trimethyldodeca-1,6,10-trien-3-ol, Peruviol, (+)-Nerolidol, 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, Nerolidol (natural), trans nerolidol, (E)-nerolidol, Humbertiol?, Nerolidol (Mixture of cis and trans, Stablized with a-tocopherol), MFCD00008911, Nerolidol (Mixture of cis and trans, Stablized with Alpha-tocopherol), 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-; Nerolidol (6CI); 3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol; (+/-)-Nerolidol; FCI 119b; Nerodilol, (+/-)-Nerolidol, Spectrum_001222, Teprenone Impurity 45, SpecPlus_000303, cis-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol, (E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol, Spectrum2_001507, Spectrum3_001539, Spectrum4_001720, KBioGR_002080, KBioSS_001702, DivK1c_006399, SCHEMBL114137, SPBio_001553, orb1304644, orb3025280, CHEMBL3182436, SCHEMBL28959630, KBio1_001343, KBio2_001702, KBio2_004270, KBio2_006838, KBio3_002458, MSK40226, NCGC00344526-01, DB-070076, NS00075673, 3-Hydroxy-3,7,11-trimethyl-1,6,10-dodectriene
Theoretical properties:
molecular_formula: C15H26O
molecular_weight: 222.37 g/mol
exact_mass: 222.198365449 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 16
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 114.00 °C. @ 1.00 mm Hg
melting_point: < 25 °C
Descriptions:
chebi: A farnesane sesquiterpenoid that is dodeca-1,6,10-triene which carries methyl groups at positions 3, 7 and 11 and a hydroxy group at position 3. It is a natural product that is present in various flowers and plants with a floral odor. Chemically, it exists in two geometric isomers, <i>trans</i> and <i>cis</i> forms. It is widely used in cosmetics (e.g. shampoos and perfumes), in non-cosmetic products (e.g. detergents and cleansers) and also as a food flavoring agent.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: OC(C=C)(CC/C=C(\CCC=C(C)C)/C)C
InChIKey: FQTLCLSUCSAZDY-KAMYIIQDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A nerolidol in which the double bond at position 6 adopts a <i>cis</i>-configuration.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: OC(C=C)(CC/C=C(/CCC=C(C)C)\C)C
InChIKey: FQTLCLSUCSAZDY-SDNWHVSQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A nerolidol in which the double bond at position 6 adopts a <i>trans</i>-configuration.
chembl: NEROLIDOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: C(\C=C)(=C\C/C=C(/CCC=C(C)C)\C)/C
InChIKey: CXENHBSYCFFKJS-OXYODPPFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The (<i>Z</i>,<i>E</i>)-stereoiosmer of α-farnesene.
SMILES: O[C@@H]1C([C@H]2[C@](C3=C([C@]4(C([C@@H]([C@@H](CCC=C(C)C)C)CC4)CC3)C)CC2)(C)CC1)(C)C
InChIKey: ZRPNFEVAKYBZFA-XXAVSGDJSA-N
Theoretical properties:
molecular_formula: C29H48O
molecular_weight: 412.7 g/mol
exact_mass: 412.370516150 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 4765-10-0
SMILES: O(c1cc2c([nH]cc2CC(N)CC)cc1)C
InChIKey: JHTPCKWBFLMJMQ-UHFFFAOYSA-N
Synonyms: 4765-10-0, 5-Methoxy-alpha-ethyltryptamine, 1-(5-methoxy-1H-indol-3-yl)butan-2-amine, 5-MeO-alpha-ET, QCQ6JFX5NL, 5-MeO-AET, 5-methoxy-.alpha.-Ethyltryptamine, 5-MEO-.ALPHA.-ET, DTXSID20894761, .ALPHA.,O-DIETHYLSEROTONIN, alpha-ethyl-5-methoxy-1H-indole-3-ethanamine, 1H-INDOLE-3-ETHANAMINE, .ALPHA.-ETHYL-5-METHOXY-, RefChem:536714, ALPHA,O-DIETHYLSEROTONIN, DTXCID701324323, 1H-INDOLE-3-ETHANAMINE, ALPHA-ETHYL-5-METHOXY-, 111-515-6, 5-Methoxy-|A-ethyltryptamine, UNII-QCQ6JFX5NL, 1-(5-methoxy-1H-indol-3-yl)-2-butanamine, 5-Methoxy--ethyltryptamine, 5-methoxy-??-Ethyltryptamine, orb3027070, SCHEMBL20970870, SCHEMBL29527215, AKOS022653100, PD019435, ?-ethyl-5-methoxy-1H-indole-3-ethanamine, |A-ethyl-5-methoxy-1H-indole-3-ethanamine, DB-229415, HY-116795, CS-0066538, NS00017635, 1-[(5-methoxy-1H-indol-3-yl)-methyl]-propyl-amine
Theoretical properties:
molecular_formula: C13H18N2O
molecular_weight: 218.29 g/mol
exact_mass: 218.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 51 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Substituted tryptamines, or simply tryptamines, also known as serotonin analogues (i.e., 5-hydroxytryptamine analogues), are organic compounds which may be thought of as being derived from tryptamine itself. The molecular structures of all tryptamines contain an indole ring system, joined to an amino (NH2) group via an ethyl (−CH2–CH2−) sidechain. In substituted tryptamines, the indole ring, sidechain, and/or amino group are modified by substituting another group for one of the hydrogen (H) atoms.
Well-known tryptamines include serotonin, an important neurotransmitter, and melatonin, a hormone involved in regulating the sleep-wake cycle. Tryptamine alkaloids are found in fungi, plants and animals; and sometimes used by humans for the neurological or psychotropic effects of the substance. Prominent examples of tryptamine alkaloids include psilocybin (from "psilocybin mushrooms") and DMT. In South America, dimethyltryptamine is obtained from numerous plant sources, like chacruna, and it is often used in ayahuasca brews. Many synthetic tryptamines have also been made, including the migraine drug sumatriptan, and psychedelic drugs. A 2022 study has found the variety of tryptamines present in wild mushrooms may affect the therapeutic impact.
The tryptamine structure, in particular its indole ring, may be part of the structure of some more complex compounds, for example cyclized tryptamines like LSD, ibogaine, harmaline, mitragynine and yohimbine. A thorough investigation of dozens of tryptamine compounds was published by Alexander Shulgin and Ann Shulgin in 1997 under the title TiHKAL (Tryptamines I Have Known and Loved).