Summary

IMPPAT Phytochemical identifier: IMPHY000210

Phytochemical name: 2-[(6S,6aR,10aR)-1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

Synonymous chemical names:
dimoracin

External chemical identifiers:
CID:102150173, ZINC:ZINC000238747777

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc(c2)c1cc(O)c(c(c1)O)[C@H]1Oc2cc(cc(c2[C@H]2[C@@H]1C(C)(C)CC(=C2)C)O)c1cc2c(o1)cc(cc2)O

InChI:
InChI=1S/C38H32O8/c1-18-8-25-34-26(41)11-22(30-13-20-5-7-24(40)16-32(20)45-30)14-33(34)46-37(36(25)38(2,3)17-18)35-27(42)9-21(10-28(35)43)29-12-19-4-6-23(39)15-31(19)44-29/h4-16,25,36-37,39-43H,17H2,1-3H3/t25-,36-,37+/m0/s1

InChIKey:
GKHRLTCUMXVTAV-YRVPZNQBSA-N

DeepSMILES:
Occcccc6)occ5)cccO)ccc6)O))[C@H]Occcccc6[C@H][C@@H]%10CC)C)CC=C6)C)))))))O)))cccco5)cccc6))O

Functional groups:
CC(C)=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2c3ccc(-c4cc5ccccc5o4)cc3OC(c3ccc(-c4cc5ccccc5o4)cc3)C2CC1

Scaffold Graph/Node level:
C1CCC2OC(C3CCC(C4OC5CC(C6CC7CCCCC7O6)CCC5C5CCCCC54)CC3)CC2C1

Scaffold Graph level:
C1CCC2CC(C3CCC(C4CC5CC(C6CC7CCCCC7C6)CCC5C5CCCCC45)CC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids, Isoflavonoids

NP Classifier Class: 2-arylbenzofurans, Oligomeric stibenes

NP-Likeness score: 1.345

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Chemical structure download