Summary

IMPPAT Phytochemical identifier: IMPHY000595

Phytochemical name: 14-Deoxy-12-methoxyandrographolide

Synonymous chemical names:
14-deoxy-12-methoxy-andrographolide, 14-deoxy-12-methoxyandrographolide

External chemical identifiers:
CID:10473975

---

Chemical structure information

SMILES:
COC(C1=CCOC1=O)C[C@@H]1C(=C)CCC2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O

InChI:
InChI=1S/C21H32O5/c1-13-5-6-17-20(2,9-7-18(23)21(17,3)12-22)15(13)11-16(25-4)14-8-10-26-19(14)24/h8,15-18,22-23H,1,5-7,9-12H2,2-4H3/t15-,16?,17?,18-,20+,21+/m1/s1

InChIKey:
SJKRRZPXYGTAGA-ARXXAYKSSA-N

DeepSMILES:
COCC=CCOC5=O))))))C[C@@H]C=C)CCC[C@@]6C)CC[C@H][C@@]6C)CO)))O

Functional groups:
C=C(C)C, CC1=CCOC1=O, CO, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CCC1=CCOC1=O

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

---

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: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.181

---

Chemical structure download