Summary

IMPPAT Phytochemical identifier: IMPHY002100

Phytochemical name: Isothankunic acid

Synonymous chemical names:
isothankunic acid

External chemical identifiers:
CID:12302703

---

Chemical structure information

SMILES:
OCC1(C)C(O)CCC2(C1(O)C(O)CC1(C2CC=C2C1(C)CCC1(C2C(C)C(CC1)C)C(=O)O)C)C

InChI:
InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)

InChIKey:
BMPKVVLYKVNDQD-UHFFFAOYSA-N

DeepSMILES:
OCCC)CO)CCCC6O)CO)CCC6CC=CC6C)CCCC6CC)CCC6))C))))C=O)O))))))))))C)))))C

Functional groups:
CC(=O)O, 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: 3.043

---

Chemical structure download