Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015550

Phytochemical name: Occidentalol II

Synonymous chemical names:
occidentalol ii, Occidentalol II

External chemical identifiers:
CID:CID_14285099

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)c(c1c3CC(C)(O)CC(=O)c3c(c3c1cc(OC)cc3O)O)c1c(c2O)C(=O)CC(C1)(C)O

InChI:
InChI=1S/C32H30O10/c1-31(39)9-17-23(15-5-13(41-3)7-19(33)25(15)29(37)27(17)21(35)11-31)24-16-6-14(42-4)8-20(34)26(16)30(38)28-18(24)10-32(2,40)12-22(28)36/h5-8,33-34,37-40H,9-12H2,1-4H3

InChIKey:
NYURKVQAEBXAOF-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)cccCCC)O)CC=O)c6ccc%10ccOC))cc6O)))))))O)))))))))ccc6O))C=O)CCC6)C)O

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

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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: 1.06

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Chemical structure download