Summary

IMPPAT Phytochemical identifier: IMPHY015107

Phytochemical name: 2-[(2R,8R,8aS)-8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl]propan-2-ol

Synonymous chemical names:
valerianol

External chemical identifiers:
CID:9859337, ChEBI:143779, SureChEMBL:SCHEMBL2844420

---

Chemical structure information

SMILES:
C[C@@H]1CCC=C2[C@@]1(C)C[C@@H](CC2)C(O)(C)C

InChI:
InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1

InChIKey:
MQWIFDHBNGIVPO-KYOSRNDESA-N

DeepSMILES:
C[C@@H]CCC=C[C@@]6C)C[C@@H]CC6))CO)C)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

---

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: Eremophilane sesquiterpenoids, Germacrane sesquiterpenoids, Valerane sesquiterpenoids

NP-Likeness score: 2.744

---

Chemical structure download