Summary

IMPPAT Phytochemical identifier: IMPHY000566

Phytochemical name: Neridienone A

Synonymous chemical names:
neridienone a

External chemical identifiers:
CID:100630, ChEMBL:CHEMBL375572, SureChEMBL:SCHEMBL13833038

---

Chemical structure information

SMILES:
O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC=C2C(=O)C)C)C

InChI:
InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1

InChIKey:
UYGZZVKOVWATFR-GGLFOPPFSA-N

DeepSMILES:
O=CCC[C@]C=C6)C=C[C@@H][C@@H]6C[C@@H]O)[C@][C@H]6CC=C5C=O)C))))))C)))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CC3C4CC=CC4CCC3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Oxosteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 3.104

---

Chemical structure download