Summary

IMPPAT Phytochemical identifier: IMPHY014177

Phytochemical name: (4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one

Synonymous chemical names:
kanshone a

External chemical identifiers:
CID:10466564, ZINC:ZINC000014492457, MolPort-046-790-351

---

Chemical structure information

SMILES:
O=C1C=C[C@H]([C@@]2(C1=CCC[C@H]2C)C)C(O)(C)C

InChI:
InChI=1S/C15H22O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7-10,13,17H,5-6H2,1-4H3/t10-,13+,15+/m1/s1

InChIKey:
CSSWGHXLDCLRSF-DGFSRKRXSA-N

DeepSMILES:
O=CC=C[C@H][C@@]C6=CCC[C@H]6C))))))C))CO)C)C

Functional groups:
CC=C1CCC=CC1=O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CCCC=C12

Scaffold Graph/Node level:
OC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

---

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: Nardosinane sesquiterpenoids

NP-Likeness score: 2.961

---

Chemical structure download