Summary

IMPPAT Phytochemical identifier: IMPHY005368

Phytochemical name: Cannabielsoin

Synonymous chemical names:
cannabielsoin

External chemical identifiers:
CID:162113, SureChEMBL:SCHEMBL13214152

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Chemical structure information

SMILES:
CCCCCc1cc(O)c2c(c1)O[C@H]1[C@@H]2[C@@H](CC[C@]1(C)O)C(=C)C

InChI:
InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18+,20-,21-/m0/s1

InChIKey:
RBEAVAMWZAJWOI-MTOHEIAKSA-N

DeepSMILES:
CCCCCcccO)ccc6)O[C@H][C@@H]5[C@@H]CC[C@]6C)O))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1CCCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)OC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Cannabinoids

NP-Likeness score: 2.446

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Chemical structure download