JAZL/ChemGist-CHON huggingface dataset:
Compound: 5-Hydroxy-dipt
SMILES: Oc1cc2c([nH]cc2CCN(C(C)C)C(C)C)cc1
InChIKey: HWOLNTJLIUHEOG-UHFFFAOYSA-N
Synonyms: 5-Hydroxy-dipt, 5-hydroxy-n,n-diisopropyltryptamine, 5-OH-DIPT, 36288-76-3, G7I3OBF3XM, 5-Hydroxy-N',N'-diisopropyltryptamine, 3-(2-(Bis(1-methylethyl)amino)ethyl)-1H-indol-5-ol, 1H-Indol-5-ol, 3-(2-(bis(1-methylethyl)amino)ethyl)-, DTXSID80784573, RefChem:102853, DTXCID10735316, UNII-G7I3OBF3XM, 3-(2-(DIISOPROPYLAMINO)ETHYL)-1H-INDOL-5-OL, 5-HO-DiPT, SCHEMBL23069161, SCHEMBL30797919, LBA28876, NS00116958, 3-{2-[Di(propan-2-yl)amino]ethyl}-1H-indol-5-ol, Q15405290
Theoretical properties:
molecular_formula: C16H24N2O
molecular_weight: 260.37 g/mol
exact_mass: 260.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 39.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-MeO-DiPT, also known as 5-methoxy-N,N-diisopropyltryptamine and sometimes as foxy methoxy or simply foxy, is an atypical psychedelic drug of the tryptamine and 5-methoxytryptamine families. It has unique and distinct effects from other serotonergic tryptamines, including some stimulant- and entactogen-like effects, robust tactile and sexual enhancement, and only light hallucinogenic effects. The drug is usually taken orally, but may also be used by other routes.
It acts as a non-selective serotonin receptor agonist, including of the serotonin 5-HT1A and 5-HT2A receptors among others. Uniquely among most tryptamines, the drug has been found to produce serotonergic neurotoxicity and associated cognitive deficits in rodents reminiscent of but distinct from those observed with MDMA. Various severe and/or fatal intoxications associated with 5-MeO-DiPT have been reported in humans. It is the 5-methoxy derivative of diisopropyltryptamine (DiPT) and is an analogue of other psychedelic tryptamines like 4-HO-DiPT, 5-MeO-DMT, and 5-MeO-MiPT. 
5-MeO-DiPT was first described in the literature by Alexander Shulgin and colleagues in 1980. Subsequently, Shulgin described 5-MeO-DiPT in further detail in his 1997 book TiHKAL (Tryptamines I Have Known and Loved). The drug was first encountered as a novel designer drug in 1999. It is used recreationally as a "party drug" and sexual enhancer, with notable use among gay men and transgender women as part of "chemsex", although its use in general has declined over time and is rare. 5-MeO-DiPT became a controlled substance in the United States in 2003. The closely related drug 5-MeO-MiPT (moxy) has similar effects as 5-MeO-DiPT, remains legal in the United States and many other countries, and is often used as a substitute for 5-MeO-DiPT.
SMILES: O=C1O[C@@H](C=CC=C[C@@H](C)[C@@H]2[C@H](C(=CC([C@H]1C)=O)O)[C@@H]3[C@H](CC(C)=CC3)C=C2)C
InChIKey: MHXKMAAKEHGISP-LLWAYUMJSA-N
Theoretical properties:
molecular_formula: C25H32O4
molecular_weight: 396.5 g/mol
exact_mass: 396.23005950 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 29
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Scopolin
SMILES: O=c1oc2c(cc(OC)c(c2)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)cc1
InChIKey: SGTCGCCQZOUMJJ-YMILTQATSA-N
Synonyms: Scopolin, 531-44-2, Scopoloside, Scopoletin 7-glucoside, DTXSID20967621, 1Y49270PY8, CHEBI:16065, NSC-404560, 6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside, 2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6-methoxy-, 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, 6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one, RefChem:49047, DTXCID801764471, Murrayin, Scopoletin 7-O-Glucoside, 7beta-D-Glucopyranosyloxy-6-methoxycumarin, CHEMBL225024, MFCD02259444, UNII-1Y49270PY8, scopoletin-glucoside, Scopolin (Standard), NSC 404560, SCOPOLIN [MI], 2H-1-Benzopyran-2-one, 7-(.beta.-D-glucopyranosyloxy)-6-methoxy-, orb1303604, orb3139736, SCHEMBL1674804, HY-N0341R, scopoletin-7-O-beta-D-glucoside, WLZ4750, HY-N0341, BDBM50428428, MSK159035, s3262, AKOS032962035, EBC-470062, FS65518, 6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one, AC-34148, DA-67495, MS-25509, 7-O-.BETA.-GLUCOPYRANOSYLSCOPOLETIN, SCOPOLETIN 7-O-beta-D-GLUCOPYRANOSIDE, CS-0008900, C01527, SCOPOLETIN 7-O-.BETA.-D-GLUCOPYRANOSIDE, 6-METHOXYCOUMARIN 7-O-.BETA.-D-GLUCOSIDE, Q15426984, 6-METHOXY-7-(.BETA.-D-GLUCOPYRANOSYLOXY)COUMARIN, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-6-METHOXYCOUMARIN, 6-Methoxy-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranoside, 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
Theoretical properties:
molecular_formula: C16H18O9
molecular_weight: 354.31 g/mol
exact_mass: 354.09508215 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 135 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Scopolin is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of coumarins and a monosaccharide derivative. It is functionally related to a scopoletin.
chebi: A member of the class of  coumarins that is scopoletin attached to a β-<small>D</small>-glucopyranosyl residue at position 7 via a glycosidic linkage.
chembl: SCOPOLIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Scopolin is a glucoside of scopoletin formed by the action of the enzyme scopoletin glucosyltransferase. It occurs in Chamaemelum nobile.
Compound: Skimmin
SMILES: O=c1oc2c(ccc(c2)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)cc1
InChIKey: VPAOSFFTKWUGAD-TVKJYDDYSA-N
Synonyms: Skimmin, 93-39-0, Skimmine, H072F03PQN, 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, DTXSID201018989, NSC-267696, 2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-, 7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one, RefChem:183355, DTXCID401476993, 7-Hydroxycoumarin glucoside, UMBELLIFERONE GLUCOSIDE, 7-Hydroxycoumarin-7-glucoside, MFCD00017710, 7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one, C15H16O8, UNII-H072F03PQN, Umbelliferone, beta-D-glucopyranoside, SKIMIN, NSC 267696, umbelliferone-glucoside, Glucopyranoside, umbelliferone, beta-D-, Coumarin, 7-(beta-D-glucopyranosyloxy)-, SKIMMIN [MI], 2H-1-Benzopyran-2-one, 7-(.beta.-D-glucopyranosyloxy)-, SKIMMIN, (-)-, CHEMBL526377, orb1303634, SCHEMBL1944336, CHEBI:177698, HY-N2263, Skimmin, >=90% (LC/MS-UV), s9254, AKOS000277094, CCG-267743, coumarin-7-O-beta-D-glucose glycosidic, EBC-617164, FS66284, COUMARIN 7-O-.BETA.-D-GLUCOSIDE, 7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one, AC-35014, AS-83344, DA-67627, CS-0019592, AH-214/21165011, UMBELLIFERONE 7-O-.BETA.-D-GLUCOPYRANOSIDE, 2-Oxo-2H-1-benzopyran-7-yl beta-D-glucopyranoside, Q15114711, 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxychromen-2-one
Theoretical properties:
molecular_formula: C15H16O8
molecular_weight: 324.28 g/mol
exact_mass: 324.08451746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 126 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Skimmin is a member of coumarins and a glycoside.
chembl: SKIMMIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Skimmin is a glucoside of umbelliferone.
Compound: kifunensine
SMILES: O=C1N2[C@@H]([C@@H](O)[C@H](O)[C@@H]([C@H]2NC1=O)O)CO
InChIKey: OIURYJWYVIAOCW-PQMKYFCFSA-N
Synonyms: kifunensine, 109944-15-2, FR 900494, (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione, FR-900494, 0NI8960271, DTXSID60883199, imidazo(1,2-a)pyridine-2,3-dione, hexahydro-6,7,8-trihydroxy-5-(hydroxymethyl)-, (5R,6R,7S,8R,8aS)-, (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo(1,2-a)pyridine-2,3-dione, RefChem:151233, DTXCID401022752, (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-octahydroimidazolidino(1,2-a)pyridine-2,3-dione, 634-573-9, (+)-Kifunensine, (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)hexahydroimidazo[1,2-a]pyridine-2,3-dione, Imidazo(1,2-a)pyridine-2,3-dione, hexahydro-6,7,8-trihydroxy-5-(hydroxymethyl)-, (5R-(5alpha,6beta,7alpha,8alpha,8aalpha))-, Imidazo[1,2-a]pyridine-2,3-dione,hexahydro-6,7,8-trihydroxy-5-(hydroxymethyl)-, (5R,6R,7S,8R,8aS)-, KIF, (5R,6R,7S,8R,8aS)-Hexahydro-6,7,8-trihydroxy-5-(hydroxymethyl)-imidazo[1,2-a]pyridine-2,3-dione, (+)-Kifunensine; FR 900494;, 2wvz, UNII-0NI8960271, 1fo3, 1ps3, KIFUNENSINE [MI], orb2944240, SCHEMBL2856417, CHEMBL1233851, Kifunensine - Bio-X trade mark, HMS3650O10, EX-A6294, BDBM50482721, MFCD00270017, AKOS024457479, DB02742, MK10316, SMP2_000350, BK164600, HY-19332, MS-23325, DB-223200, CS-0015246, NS00069209, E98649, SR-01000946312, SR-01000946312-1, BRD-K02898090-001-02-7, Q15303950, (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)tetrahydroimidazo[1,2-a]pyridine-2,3(1H,5H)-dione, (5R,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-5-(HYDROXYMETHYL)IMIDAZO(1,2-A)PYRIDINE-2,3-DIONE
Theoretical properties:
molecular_formula: C8H12N2O6
molecular_weight: 232.19 g/mol
exact_mass: 232.06953611 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 130 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: KIFUNENSINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Kifunensine is an alkaloid originally isolated from Kitasatosporia kifunense, an actinobacterium (formerly called an actinomycete). It is a neutral, stable compound.
Kifunensine is a potent inhibitor of the mannosidase I enzyme and is primarily used in cell culture to make high mannose glycoproteins. Inside a cell, it prevents endoplasmic reticulum mannosidase I (ERM1) from trimming mannose residues from precursor glycoproteins. Kifunensine shows no inhibitory action against mannosidase II or the endoplasmic reticulum alpha-mannosidase, and it weakly inhibits arylmannosidase.
When incorporated in cell culture media, kifunensine has shown no significant impact on cell growth or glycoprotein production yield.
Kifunensine has shown potential  for  treatment of sarcoglycanopathies and lysosomal storage disorders.
Compound: NIGROSPORIN B
SMILES: O=C1C(OC)=CC(=O)c2c1cc3C[C@@](O)(C)[C@@H](Cc3c2O)O
InChIKey: QNFWEYHUDXOXHJ-WBMJQRKESA-N
Synonyms: NIGROSPORIN B, DTXSID201045433, 200716-12-7, RefChem:927761, DTXCID501527367, (6R,7S)-6,7,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione, (6S,7R)-6,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione, CHEMBL1224809, SCHEMBL29603755, Q15425777
Theoretical properties:
molecular_formula: C16H16O6
molecular_weight: 304.29 g/mol
exact_mass: 304.09468823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NIGROSPORIN B is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nigrosporin B is a naphthoquinone isolate of the fungus Nigrospora. Nigrosporin B has anti-mycobacterial activity.
Compound: (1S,3S)-Austrocortirubin
SMILES: O=C1c2c(O)c3c([C@@H](O)C[C@](C3)(O)C)c(c2C(=O)C=C1OC)O
InChIKey: WWTHHBSODPGTAK-PWJLMRLQSA-N
Synonyms: (1S,3S)-Austrocortirubin, 150461-82-8, (5S,7S)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione, (1S, 3S) austrocortirubin, orb1698277, SCHEMBL19817120, CHEBI:198701, GLXC-05593, AKOS040750637, Q15410254, (1S,3S)-1,3,5,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione, 97400-69-6
Theoretical properties:
molecular_formula: C16H16O7
molecular_weight: 320.29 g/mol
exact_mass: 320.08960285 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 124 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Austrocortirubin is a member of hydroxyanthraquinones.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: NSC626306
SMILES: O=C1c2c(O)cc(OC)cc2C(=O)C3=C1C(O)C[C@](C3)(O)C
InChIKey: LRHFZXBVDMVFCW-NBFOKTCDSA-N
Synonyms: NSC626306, (1S,3S)-austrocortilutein, SCHEMBL29387251, NSC-626306, NCI60_008302, Q15410255
Theoretical properties:
molecular_formula: C16H16O6
molecular_weight: 304.29 g/mol
exact_mass: 304.09468823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: CHEMBL5186507
SMILES: O=C1NC(C(=O)NC(C(=O)NC(C(NC(C(NC1C(CC)C)=O)CC(C)C)=O)CC(C)C)C(CC)C)CC(C)C
InChIKey: KACXIDDXMHJUSH-UHFFFAOYSA-N
Synonyms: CHEMBL5186507, Q15427934
Theoretical properties:
molecular_formula: C30H55N5O5
molecular_weight: 565.8 g/mol
exact_mass: 565.42031987 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 40
topological_polar_surface_area: 146 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: YUNNANIN A
SMILES: O=C1N2[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(NCC(N3[C@H](C(N[C@H]1Cc4ccccc4)=O)CCC3)=O)=O)Cc5ccc(O)cc5)CCC2
InChIKey: GIKMZVPXQPZWDF-FWEHEUNISA-N
Synonyms: YUNNANIN A, (3S,6S,15S,24S)-3-benzyl-15-((4-hydroxyphenyl)methyl)-1,4,10,13,16,19,22-heptazatricyclo(22.3.0.06,10)heptacosane-2,5,11,14,17,20,23-heptone, (3S,6S,15S,24S)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone, RefChem:195793, CHEMBL452902, SCHEMBL30725610, DTXSID101045442, Q15427927
Theoretical properties:
molecular_formula: C34H41N7O8
molecular_weight: 675.7 g/mol
exact_mass: 675.30166129 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 49
topological_polar_surface_area: 206 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: YUNNANIN A is a protein listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Yunnanin A is a biologically active cyclic peptide.
Compound: Hymenistatin I
SMILES: O=C1N2[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4[C@H](C(N[C@H](C(N[C@H](C(N[C@H]1[C@H](CC)C)=O)[C@H](CC)C)=O)CC(C)C)=O)CCC4)C(C)C)Cc5ccc(O)cc5)CCC3)CCC2
InChIKey: NACGNHONDBBQGE-MXKYYYADSA-N
Synonyms: Hymenistatin I, 129536-23-8, (1S,7S,10S,13S,19S,22S,25S,28S)-25,28-bis[(2S)-butan-2-yl]-10-[(4-hydroxyphenyl)methyl]-22-(2-methylpropyl)-13-propan-2-yl-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone, Hymenistatin 1, (1S,7S,10S,13S,19S,22S,25S,28S)-25,28-bis((2S)-butan-2-yl)-10-((4-hydroxyphenyl)methyl)-22-(2-methylpropyl)-13-propan-2-yl-3,9,12,15,21,24,27,30-octazatetracyclo(28.3.0.03,7.015,19)tritriacontane-2,8,11,14,20,23,26,29-octone, RefChem:923183, Cyclo(-pro-pro-tyr-val-pro-leu-ile-ile-), Cyclo(prolyl-prolyl-tyrosyl-valyl-prolyl-leucyl-isoleucyl-isoleucyl), CHEMBL2370330, SCHEMBL29593232, DTXSID801045443, DA-74362, FH109026, Hymenistatin I Cyclo(-Pro-Pro-Tyr-Val-Pro-Leu-Ile-Ile)
Theoretical properties:
molecular_formula: C47H72N8O9
molecular_weight: 893.1 g/mol
exact_mass: 892.54222590 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 9
heavy_atom_count: 64
topological_polar_surface_area: 227 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Hymenistatin 1 is a protein listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hymenistatin is a cyclic peptide of eight amino acids in size first isolated from the sea sponge Phakellia fusca. The amino acid sequence of this substance is cyclo[Ile-Ile-Pro-Pro-Tyr-Val-Pro-Leu].
Compound: Populin
SMILES: O=C(OC[C@H]1O[C@@H](Oc2c(cccc2)CO)[C@H](O)[C@H]([C@@H]1O)O)c3ccccc3
InChIKey: HHSKNLJWHGXWPK-BFMVXSJESA-N
Synonyms: Populin, 99-17-2, XC8BY5AX02, DTXSID90878492, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate, NSC-128308, 2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside 6-benzoate, beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 6-benzoate, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-(hydroxymethyl)phenoxy)oxan-2-yl)methyl benzoate, RefChem:175262, DTXCID701016538, 202-737-5, Populine, Salicin, 6'-benzoate, SALICIN BENZOATE, UNII-XC8BY5AX02, 6'-Benzoylsalicin, EINECS 202-737-5, Populin (8CI), NSC 128308, POPULIN [MI], SALICIN 6-BENZOATE, SALICIN 6'-BENZOATE, CHEBI:8333, orb1992719, SCHEMBL2534979, 2-(Hydroxymethyl)phenyl 6-O-benzoyl-beta-D-glucopyranoside, NSC 128308; Populoside; Salicin 6-benzoate; Salicin 6'-benzoate; Salicin benzoate, AKOS040733990, MP65932, NCGC00385104-01, NS00041385, Q15424801, 2-(hydroxymethyl)phenyl beta-d-glucopyranoside 6-benzoate, .beta.-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 6-benzoate, 2-(HYDROXYMETHYL)PHENYL-.BETA.-D-GLUCOPYRANOSIDE 6-BENZOATE
Theoretical properties:
molecular_formula: C20H22O8
molecular_weight: 390.4 g/mol
exact_mass: 390.13146766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 126 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Populin is a glycoside.
wikipedia: Populin is a glucoside occurring in the bark, buds and leaves of certain species of poplar. The alkaline cleavage of populin produces benzoate and the glucoside salicin.
Compound: HB3902
SMILES: O=C(O[C@@H]1C2c3c4c([nH]cc4C[C@H]2N(C)C[C@H]1C)ccc3)C
InChIKey: GJSSYQDXZLZOLR-VYNPUPGOSA-N
Synonyms: HB3902, Q15410970
Theoretical properties:
molecular_formula: C18H22N2O2
molecular_weight: 298.4 g/mol
exact_mass: 298.168127949 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 45.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: [(6Ar,9S,10S)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
SMILES: O=C(O[C@@H]1C2c3c4c([nH]c(c4C[C@H]2N(C)C[C@@H]1C)C(C=C)(C)C)ccc3)C
InChIKey: OSICWVVWEXKSBD-HXLPLIFYSA-N
Synonyms: [(6Ar,9S,10S)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate, SCHEMBL29352813, Q15410968
Theoretical properties:
molecular_formula: C23H30N2O2
molecular_weight: 366.5 g/mol
exact_mass: 366.230728204 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 45.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Festuclavine
SMILES: N1([C@H]2[C@@H](c3c4c(ccc3)[nH]cc4C2)C[C@H](C1)C)C
InChIKey: VLMZMRDOMOGGFA-WDBKCZKBSA-N
Synonyms: Festuclavine, 6,8-beta-Dimethylergoline, 569-26-6, D-6,8-Dimethylergoline-I, (8-beta)-6,8-Dimethylergoline, ENO1, (8beta)-6,8-dimethylergoline, 88ZK48D2QG, NSC-332446, Ergoline, 6,8beta-dimethyl-, CHEBI:65035, DTXSID00205432, Ergoline, 6,8-dimethyl-, (8beta)-, (6aR,9R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo(4,3-fg)quinoline, (6aR,9R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline, RefChem:1085365, DTXCID00127923, Festuclavin, CHEMBL13866, 6,8beta-dimethylergoline, CCRIS 6640, Ergoline, 6,8-beta-dimethyl-, NSC 332446, BRN 0087764, (-)-FESTUCLAVINE, Ergoline,8.beta.-dimethyl-, UNII-88ZK48D2QG, 4-23-00-01417 (Beilstein Handbook Reference), Methylergometrine Impurity 13, SCHEMBL4506789, 7,9-Dimethyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline, SCHEMBL10753618, Ergoline, 6,8.beta.-dimethyl-, 6,8.BETA.-DIMETHYLERGOLINE, BDBM50016489, NSC332446, Ergoline,8-dimethyl-, (8.beta.)-, Ergoline, 6,8-dimethyl-, (8-beta)-, (8.BETA.)-6,8-DIMETHYLERGOLINE, Ergoline, 6,8-dimethyl-, (8.beta.)-, C20408, Q15113508, (6aR,9R,10aR)-7,9-Dimethyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline, InChI=1/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s
Theoretical properties:
molecular_formula: C16H20N2
molecular_weight: 240.34 g/mol
exact_mass: 240.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 19 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Festuclavine is an alkaloid that is the 6,8beta-dimethyl derivative of ergoline. It is a conjugate base of a festuclavine(1+). It derives from a hydride of an ergoline.
chebi: An alkaloid that is the 6,8β-dimethyl derivative of ergoline.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Festuclavine is an ergoline fungal isolate.
SMILES: OC/C(=C/[C@@H]1c2c3c([nH]cc3C[C@H]1NC)ccc2)/C
InChIKey: SAHHMCVYMGARBT-HEESEWQSSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An organic tricyclic compound that is 1,3,4,5-tetrahydrobenzo[<em>cd</em>]indole which is substituted at position 4 by a methylamino group and at position 5 by a 3-hydroxy-2-methylprop-1-en-1-yl group (the 4<i>R</i>,5<i>R</i>,<i>E</i> diastereoisomer). It is a precursor of the tetracyclic ergolines agroclavine, elymoclavine and lysergic acid amide.