Summary

IMPPAT Phytochemical identifier: IMPHY013567

Phytochemical name: Stigmasta-4,22-diene

Synonymous chemical names:
stigmasta-4,22-diene

External chemical identifiers:
CID:91697635

---

Chemical structure information

SMILES:
CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@]12C)C

InChI:
InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h10-12,20-22,24-27H,7-9,13-19H2,1-6H3/b12-11+/t21-,22+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey:
JOIVJWFMPCQAAN-UQFDYFNRSA-N

DeepSMILES:
CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CCCC[C@]%106C))))))))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3C4CCCC4CCC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Stigmastane steroids

NP-Likeness score: 2.553

---

Chemical structure download