Summary

IMPPAT Phytochemical identifier: IMPHY013060

Phytochemical name: Cryptojaponol

Synonymous chemical names:
cryptojaponol

External chemical identifiers:
CID:11724205, ChEMBL:CHEMBL243330, ZINC:ZINC000013302669, SureChEMBL:SCHEMBL13532267

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Chemical structure information

SMILES:
COc1c(O)c2c(cc1C(C)C)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C

InChI:
InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1

InChIKey:
CZEPBGSMIRTHKN-KKSFZXQISA-N

DeepSMILES:
COccO)cccc6CC)C))))C=O)C[C@@H][C@]6C)CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 2.428

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Chemical structure download