Summary

IMPPAT Phytochemical identifier: IMPHY010749

Phytochemical name: Occidentalol I

Synonymous chemical names:
occidentalol i

Chemical structure information

SMILES:
COc1cc(O)c2c(c1)c(c1c3C[C@](C)(O)CC(=O)c3c(c3c1cc(OC)c(c3O)C)O)c1c(c2O)C(=O)C[C@@](C1)(C)O

InChI:
InChI=1S/C33H32O10/c1-13-22(43-5)8-16-24(18-10-33(3,41)12-21(36)27(18)31(39)28(16)29(13)37)23-15-6-14(42-4)7-19(34)25(15)30(38)26-17(23)9-32(2,40)11-20(26)35/h6-8,34,37-41H,9-12H2,1-5H3/t32-,33-/m0/s1

InChIKey:
FCZJCQLLGYBZJZ-LQJZCPKCSA-N

DeepSMILES:
COcccO)ccc6)cccC[C@]C)O)CC=O)c6ccc%10ccOC))cc6O))C))))))O)))))))))ccc6O))C=O)C[C@@]C6)C)O

Functional groups:
CO, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCc2c1cc1ccccc1c2-c1c2c(cc3ccccc13)C(=O)CCC2

Scaffold Graph/Node level:
OC1CCCC2C1CC1CCCCC1C2C1C2CCCCC2CC2C(O)CCCC21

Scaffold Graph level:
CC1CCCC2C1CC1CCCCC1C2C1C2CCCCC2CC2C(C)CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.265

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Chemical structure download