Summary

IMPPAT Phytochemical identifier: IMPHY005334

Phytochemical name: Santamarine

Synonymous chemical names:
balchanin, santamarin, santamarine

External chemical identifiers:
CID:188297, ChEMBL:CHEMBL89311, ChEBI:9023, ZINC:ZINC000004098178, FDASRS:15D6KW291H, SureChEMBL:SCHEMBL2551388, MolPort-035-706-215

---

Chemical structure information

SMILES:
CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O

InChI:
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1

InChIKey:
PLSSEPIRACGCBO-PFFFPCNUSA-N

DeepSMILES:
CC=CC[C@H][C@][C@H]6[C@H]OC=O)C=C)[C@@H]5CC9))))))))C))O

Functional groups:
C=C1CCOC1=O, CC=C(C)C, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1CCC=CC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCCC3CCC12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C1C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.868

---

Chemical structure download