Summary

IMPPAT Phytochemical identifier: IMPHY008882

Phytochemical name: Lantaiursolic acid

Synonymous chemical names:
lantaiursolic acid, lantaiursolic acid

External chemical identifiers:
CID:192487

---

Chemical structure information

SMILES:
CC(CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C)C

InChI:
InChI=1S/C35H56O5/c1-21(2)20-27(36)40-26-14-15-31(6)24(30(26,4)5)13-16-33(8)25(31)11-10-23-28-34(9,39)22(3)12-17-35(28,29(37)38)19-18-32(23,33)7/h10,21-22,24-26,28,39H,11-20H2,1-9H3,(H,37,38)/t22-,24?,25-,26+,28+,31+,32-,33-,34-,35+/m1/s1

InChIKey:
VNSKBPUANWSMPF-NVCZMFLESA-N

DeepSMILES:
CCCC=O)O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6[C@]C)O)[C@H]C)CC6)))))C=O)O))))))))))C)))))C))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

---

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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.959

---

Chemical structure download