Summary

IMPPAT Phytochemical identifier: IMPHY015419

Phytochemical name: (3R-(3alpha,3Abeta,5beta,6beta,7beta,8aalpha))-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-ol

Synonymous chemical names:
5-neocedranol

External chemical identifiers:
CID:21723995

---

Chemical structure information

SMILES:
O[C@H]1C[C@]23C[C@@H]([C@H]1C)C([C@@H]3CC[C@H]2C)(C)C

InChI:
InChI=1S/C15H26O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,15-/m1/s1

InChIKey:
AEJKOZRRMKOBQS-ITTXBHIMSA-N

DeepSMILES:
O[C@H]C[C@@]C[C@@H][C@H]6C))C[C@@H]5CC[C@H]8C)))))C)C

Functional groups:
CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2

---

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: Sesquiterpenoids

NP Classifier Class: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 3.045

---

Chemical structure download