Summary

IMPPAT Phytochemical identifier: IMPHY003066

Phytochemical name: Otobanone

Synonymous chemical names:
otobanone

External chemical identifiers:
CID:3084590

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Chemical structure information

SMILES:
C[C@@H]1C(=O)c2ccc3c(c2[C@@H]([C@H]1C)c1ccc2c(c1)OCO2)OCO3

InChI:
InChI=1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3/t10-,11-,17-/m0/s1

InChIKey:
ZTOORMQTJNUZOQ-DINDLPBHSA-N

DeepSMILES:
C[C@@H]C=O)cccccc6[C@@H][C@H]%10C))cccccc6)OCO5))))))))))OCO5

Functional groups:
c1cOCO1, cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(c2ccc3c(c2)OCO3)c2c1ccc1c2OCO1

Scaffold Graph/Node level:
OC1CCC(C2CCC3OCOC3C2)C2C1CCC1OCOC12

Scaffold Graph level:
CC1CCC(C2CCC3CCCC3C2)C2C1CCC1CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.309

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Chemical structure download