Summary

IMPPAT Phytochemical identifier: IMPHY004978

Phytochemical name: Andrographolide

Synonymous chemical names:
andrographolide

External chemical identifiers:
CID:5318517, ChEMBL:CHEMBL186141, ChEBI:65408, ZINC:ZINC000003881797, FDASRS:410105JHGR, SureChEMBL:SCHEMBL12056309, MolPort-001-741-138

---

Chemical structure information

SMILES:
OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1[C@H](O)COC1=O)C

InChI:
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1

InChIKey:
BOJKULTULYSRAS-OTESTREVSA-N

DeepSMILES:
OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6C/C=C[C@H]O)COC5=O)))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CC=C1CCOC1=O

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.435

---

Chemical structure download