Summary

IMPPAT Phytochemical identifier: IMPHY016205

Phytochemical name: 13-epi-Dolabradiene

Synonymous chemical names:
13-epi-dolabradiene

External chemical identifiers:
CID:91753527

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Chemical structure information

SMILES:
C=C[C@]1(C)CC[C@@]2(C(C1)CCC1(C2CCCC1=C)C)C

InChI:
InChI=1S/C20H32/c1-6-18(3)12-13-20(5)16(14-18)10-11-19(4)15(2)8-7-9-17(19)20/h6,16-17H,1-2,7-14H2,3-5H3/t16?,17?,18-,19?,20-/m1/s1

InChIKey:
GHYZJFFJSPZRIU-QLVWAUIISA-N

DeepSMILES:
C=C[C@]C)CC[C@@]CC6)CCCC6CCCC6=C))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2C1CCC1CCCCC12

Scaffold Graph/Node level:
CC1CCCC2C1CCC1CCCCC12

Scaffold Graph level:
CC1CCCC2C1CCC1CCCCC12

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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: Erythroxylane diterpenoids

NP-Likeness score: 3.461

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Chemical structure download