Molecule ID: 52950913

IUPAC Name: (3R,11S,17S)-7,11,14-trihydroxy-17-(2-hydroxypropan-2-yl)-3-(3-methylbut-2-enyl)-2,10,18-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-12-one

Description: The molecule is an extended flavonoid that is 2,3,5a,10b-tetrahydro-5H-[1]benzofuro[3,2-b]furo[3,2-g]chromene substituted by hydroxy groups at positions 4, 5a and 8, a 2-hydroxypropan-2-yl group at position 2, a prenyl group at position 10b and an oxo group at position 5. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.

SMILES: CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C[C@@H](C(C)(C)O)O4

SELFIES: [C][C][Branch1][C][C][=C][C][C@][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@][Ring1][N][Branch1][C][O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][Ring2][Ring1][Branch2]

InChI: InChI=1S/C25H26O8/c1-12(2)7-8-24-15-6-5-13(26)9-17(15)33-25(24,30)22(28)20-18(32-24)11-16-14(21(20)27)10-19(31-16)23(3,4)29/h5-7,9,11,19,26-27,29-30H,8,10H2,1-4H3/t19-,24+,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 3.6