Summary

IMPPAT Phytochemical identifier: IMPHY010188

Phytochemical name: (1R,9R,11R,12S)-6,11-dihydroxy-13,13-dimethyl-5-propan-2-yl-8,10-dioxatetracyclo[7.7.0.01,12.02,7]hexadeca-2(7),3,5-triene-3-carbaldehyde

Synonymous chemical names:
cariocal

External chemical identifiers:
CID:101982319

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Chemical structure information

SMILES:
O=Cc1cc(C(C)C)c(c2c1[C@]13CCCC([C@@H]3[C@@H](O[C@H]1O2)O)(C)C)O

InChI:
InChI=1S/C20H26O5/c1-10(2)12-8-11(9-21)13-15(14(12)22)24-18-20(13)7-5-6-19(3,4)16(20)17(23)25-18/h8-10,16-18,22-23H,5-7H2,1-4H3/t16-,17+,18+,20-/m0/s1

InChIKey:
DBFDSPQZBUTQDD-XFKSJGNHSA-N

DeepSMILES:
O=CcccCC)C))ccc6[C@@]CCCC[C@@H]6[C@@H]O[C@H]9O%12)))O)))C)C))))))))O

Functional groups:
cC=O, cO, cO[C@H]1CC[C@H](O)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1OCC3CCCCC231

Scaffold Graph/Node level:
C1CCC2C(C1)OC1OCC3CCCCC312

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCCC312

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Cumenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Secoabietane diterpenoids

NP-Likeness score: 2.417

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Chemical structure download