Summary

IMPPAT Phytochemical identifier: IMPHY010029

Phytochemical name: ent-Rosadiene

Synonymous chemical names:
ent-rosadiene

External chemical identifiers:
CID:101042420

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Chemical structure information

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

InChI:
InChI=1S/C19H30/c1-5-19(4)12-10-15-14(13-19)8-9-17-16(15)7-6-11-18(17,2)3/h5,9,14-16H,1,6-8,10-13H2,2-4H3/t14-,15-,16+,19-/m0/s1

InChIKey:
FDBMTUZXDJYWTG-GGXPGOJBSA-N

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

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Hydrophenanthrenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norpimarane and Norisopimarane diterpenoids

NP-Likeness score: 3.006

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Chemical structure download