Summary

IMPPAT Phytochemical identifier: IMPHY013198

Phytochemical name: Ludartin

Synonymous chemical names:
ludartin

External chemical identifiers:
CID:14355826, ChEMBL:CHEMBL1097764

---

Chemical structure information

SMILES:
CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(O3)C

InChI:
InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9,11-13H,2,4-6H2,1,3H3/t9-,11+,12-,13-,15+/m0/s1

InChIKey:
QXJYIGSXUBOSID-JZEMPJKHSA-N

DeepSMILES:
CC=CC[C@@H][C@][C@@H]5[C@@H][C@@H]CC%10))C=C)C=O)O5))))))O3)C

Functional groups:
C=C1CCOC1=O, CC(C)=C(C)C, C[C@H]1O[C@@]1(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC=C1CC3OC3C12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC1CC3OC3C12

Scaffold Graph level:
CC1CC2C(CCCC3CC4CC4C32)C1C

---

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: Guaiane sesquiterpenoids

NP-Likeness score: 3.777

---

Chemical structure download