Summary

IMPPAT Phytochemical identifier: IMPHY005751

Phytochemical name: Caccigenin lactone

Synonymous chemical names:
caccigenin lactone

External chemical identifiers:
CID:21594251, ZINC:ZINC000138708264

---

Chemical structure information

SMILES:
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]13[C@H]2CC([C@H](C1)OC3=O)(C)C)C)C

InChI:
InChI=1S/C30H46O5/c1-25(2)13-18-17-7-8-21-26(3)14-19(32)23(33)27(4,16-31)20(26)9-10-29(21,6)28(17,5)11-12-30(18)15-22(25)35-24(30)34/h7,18-23,31-33H,8-16H2,1-6H3/t18-,19+,20+,21+,22-,23-,26-,27-,28+,29+,30+/m0/s1

InChIKey:
VTORIUYQHNEHNN-MUGVOSBHSA-N

DeepSMILES:
OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@][C@H]6CC[C@H]C6)OC7=O))))C)C))))))))))))C)))))C

Functional groups:
CC=C(C)C, CO, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3C4=CCC5C6CCCCC6CCC5C4CCC13C2

Scaffold Graph/Node level:
OC1OC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2

Scaffold Graph level:
CC1CC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2

---

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: Oleanane triterpenoids

NP-Likeness score: 3.451

---

Chemical structure download