Molecule ID: 52950917

IUPAC Name: (5aS,10aR)-1,3,8,10a-tetrahydroxy-5a-[(2E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-[1]benzofuro[3,2-b]chromen-11-one

Description: The molecule is an extended flavonoid that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a 3-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-12-yl group at position 5a. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound and a polyphenol.

SMILES: C=C(C)C(O)CC/C(C)=C/CC/C(C)=C/C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12

SELFIES: [C][=C][Branch1][C][C][C][Branch1][C][O][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C@@][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][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]

InChI: InChI=1S/C30H34O8/c1-17(2)23(33)11-8-18(3)6-5-7-19(4)12-13-29-22-10-9-20(31)15-25(22)38-30(29,36)28(35)27-24(34)14-21(32)16-26(27)37-29/h6,9-10,12,14-16,23,31-34,36H,1,5,7-8,11,13H2,2-4H3/b18-6+,19-12+/t23?,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: 6.0