Summary

IMPPAT Phytochemical identifier: IMPHY010330

Phytochemical name: Antiarigenin 3-O-beta-D-antiaroside

Synonymous chemical names:
alpha-antiarin

External chemical identifiers:
CID:118701229

---

Chemical structure information

SMILES:
O=C[C@@]12CC[C@@H](C[C@@]2(O)CCC2[C@@H]1C[C@@H](O)[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18?,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1

InChIKey:
MFIXZHBJWSBQJA-KMPQOQAPSA-N

DeepSMILES:
O=C[C@]CC[C@@H]C[C@@]6O)CCC[C@@H]%10C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O

Functional groups:
CC1=CC(=O)OC1, CC=O, CO, CO[C@@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.336

---

Chemical structure download