Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011481

Phytochemical name: ent-rosadiene

Synonymous chemical names:
ent-rosadiene

External chemical identifiers:
CID:CID_101664401

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Chemical structure information

SMILES:
C=C[C@@]1(C)CC[C@]2([C@H](C1)CC=C1[C@@H]2CCCC1(C)C)C

InChI:
InChI=1S/C20H32/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17-,19-,20-/m0/s1

InChIKey:
BAIWMJSLFJWAQP-UHMOLFJZSA-N

DeepSMILES:
C=C[C@@]C)CC[C@][C@H]C6)CC=C[C@@H]6CCCC6C)C))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.466

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Chemical structure download