Summary

IMPPAT Phytochemical identifier: IMPHY001424

Phytochemical name: Antidesmanol

Synonymous chemical names:
antidesmanol

External chemical identifiers:
CID:44576122, ChEMBL:CHEMBL490572, ZINC:ZINC000040949839

---

Chemical structure information

SMILES:
O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C)O)C

InChI:
InChI=1S/C30H50O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26+,27-,28-,29-,30+/m0/s1

InChIKey:
GGDFIZOYFMCDQU-UQZBYOGLSA-N

DeepSMILES:
O=CCC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C))O))))C

Functional groups:
CC(C)=O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Pachysanane triterpenoids

NP-Likeness score: 2.734

---

Chemical structure download