Summary

IMPPAT Phytochemical identifier: IMPHY013917

Phytochemical name: (4aS,10aR)-6,7-dimethoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione

Synonymous chemical names:
nimosone

External chemical identifiers:
CID:189660

---

Chemical structure information

SMILES:
COc1cc2c(cc1OC)C(=O)C[C@@H]1[C@]2(C)CCC(=O)C1(C)C

InChI:
InChI=1S/C19H24O4/c1-18(2)16-10-13(20)11-8-14(22-4)15(23-5)9-12(11)19(16,3)7-6-17(18)21/h8-9,16H,6-7,10H2,1-5H3/t16-,19+/m0/s1

InChIKey:
AADVXNOKRRUFBA-QFBILLFUSA-N

DeepSMILES:
COcccccc6OC))))C=O)C[C@@H][C@]6C)CCC=O)C6C)C

Functional groups:
CC(C)=O, cC(C)=O, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2c3ccccc3C(=O)CC2C1

Scaffold Graph/Node level:
OC1CCC2C(C1)CC(O)C1CCCCC12

Scaffold Graph level:
CC1CCC2C(C1)CC(C)C1CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Podocarpane diterpenoids

NP-Likeness score: 2.166

---

Chemical structure download