Summary

IMPPAT Phytochemical identifier: IMPHY008243

Phytochemical name: Ergostene

Synonymous chemical names:
ergosta-5,25-diene-3β-24-diol (ergostene)

External chemical identifiers:
CID:129638842

---

Chemical structure information

SMILES:
C[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C

InChI:
InChI=1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h20-26H,1,7-18H2,2-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1

InChIKey:
UZBSAVZYILSDDH-ADGVWNIHSA-N

DeepSMILES:
C[C@H]C=C)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C

Functional groups:
C=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.474

---

Chemical structure download