Summary

IMPPAT Phytochemical identifier: IMPHY013787

Phytochemical name: Dronabinol

Synonymous chemical names:
tetrahydrocannabinol

External chemical identifiers:
CID:16078, ChEMBL:CHEMBL465, ChEBI:66964, ZINC:ZINC000001530625, FDASRS:7J8897W37S, SureChEMBL:SCHEMBL4609

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Chemical structure information

SMILES:
CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)CC1)(C)C

InChI:
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1

InChIKey:
CYQFCXCEBYINGO-IAGOWNOFSA-N

DeepSMILES:
CCCCCcccO)ccc6)OC[C@H][C@H]6C=CC)CC6))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2c3ccccc3OCC2CC1

Scaffold Graph/Node level:
C1CCC2C(C1)COC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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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: 2.306

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Chemical structure download