Summary

IMPPAT Phytochemical identifier: IMPHY006458

Phytochemical name: Acora-2,4-diene

Synonymous chemical names:
acora-2,4-diene, acora-2,4-diene 10 epimer

External chemical identifiers:
CID:6428366

---

Chemical structure information

SMILES:
CC1=CC[C@@]2(C=C1)[C@@H](C)CC[C@@H]2C(C)C

InChI:
InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7-9,11,13-14H,5-6,10H2,1-4H3/t13-,14+,15-/m0/s1

InChIKey:
ZQMYLSWMANINAL-ZNMIVQPWSA-N

DeepSMILES:
CC=CC[C@@]C=C6))[C@@H]C)CC[C@@H]5CC)C

Functional groups:
CC1=CCCC=C1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2(C=C1)CCCC2

Scaffold Graph/Node level:
C1CCC2(CC1)CCCC2

Scaffold Graph level:
C1CCC2(CC1)CCCC2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Acorane sesquiterpenoids

NP-Likeness score: 3.007

---

Chemical structure download