Summary

IMPPAT Phytochemical identifier: IMPHY015395

Phytochemical name: 4-Pregnene-3,6,20-trione-tri-methyl oxime

Synonymous chemical names:
4-pregnene-3,6,20-trione-tri-methyl oxime

External chemical identifiers:
CID:91745029

---

Chemical structure information

SMILES:
CO/N=C/1CC[C@]2(C(=C1)/C(=N/OC)/C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2/C(=NOC)/C)C)C

InChI:
InChI=1S/C24H37N3O3/c1-15(25-28-4)18-7-8-19-17-14-22(27-30-6)21-13-16(26-29-5)9-11-24(21,3)20(17)10-12-23(18,19)2/h13,17-20H,7-12,14H2,1-6H3/b25-15-,26-16+,27-22+/t17-,18+,19-,20-,23+,24+/m0/s1

InChIKey:
YWQORUOYVXGVQG-SWPXCMJOSA-N

DeepSMILES:
CO/N=CCC[C@]C=C6)/C=N/OC)))/C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5/C=NOC)))/C))))))C)))))))))C

Functional groups:
CO/N=C(/C)C, CO/N=C(C)C=C(C)/C(C)=N/OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
N=C1C=C2C(=N)CC3C4CCCC4CCC3C2CC1

Scaffold Graph/Node level:
NC1CCC2C(C1)C(N)CC1C3CCCC3CCC21

Scaffold Graph level:
CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP-Likeness score: 1.21

---

Chemical structure download