Summary

IMPPAT Phytochemical identifier: IMPHY005248

Phytochemical name: (1R,4R,13S)-1,5,5-Trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene

Synonymous chemical names:
cannabicitran

External chemical identifiers:
CID:186149

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Chemical structure information

SMILES:
CCCCCc1cc2O[C@]3(C)CC[C@@H]4[C@@H](c2c(c1)OC4(C)C)C3

InChI:
InChI=1S/C21H30O2/c1-5-6-7-8-14-11-17-19-15-13-21(4,23-18(19)12-14)10-9-16(15)20(2,3)22-17/h11-12,15-16H,5-10,13H2,1-4H3/t15-,16+,21+/m0/s1

InChIKey:
IXJXRDCCQRZSDV-GCKMJXCFSA-N

DeepSMILES:
CCCCCcccO[C@]C)CC[C@@H][C@@H]c8cc%12)OC6C)C)))))C6

Functional groups:
cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c1)OC1CCC(CO2)C3C1

Scaffold Graph/Node level:
C1CC2OCC3CCC4CC3C2C(C1)O4

Scaffold Graph level:
C1CC2CCC3CCC4CC(C1)C2C3C4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Cannabinoids

NP-Likeness score: 1.941

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Chemical structure download