Summary

IMPPAT Phytochemical identifier: IMPHY001730

Phytochemical name: Clerodone

Synonymous chemical names:
clerodone

External chemical identifiers:
CID:101289792, ZINC:ZINC000096331842

---

Chemical structure information

SMILES:
CC([C@@H]1CC[C@]2([C@H]1[C@H]1C(=O)C[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)20-10-14-27(5)16-17-30(8)25(24(20)27)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h19-20,22-25H,9-18H2,1-8H3/t20-,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1

InChIKey:
QDEOBJOJWNHBGH-GTJNZXJFSA-N

DeepSMILES:
CC[C@@H]CC[C@][C@H]5[C@H]C=O)C[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C)))))C

Functional groups:
CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCCCC3CCC2C2CCC3CCCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CCCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CCCC3C12

---

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: Lupane triterpenoids

NP-Likeness score: 2.754

---

Chemical structure download