Summary

IMPPAT Phytochemical identifier: IMPHY009266

Phytochemical name: Ophiopogonin A

Synonymous chemical names:
ophiopogonin a, ophiopogonin a (ruscogenin-1-o[(3-o-acetyl)-α-l-rhamnopyranosyl (1→2)]-β-d-fucopyranoside)

External chemical identifiers:
CID:46173858, ChEBI:80882, ZINC:ZINC000242547689, MolPort-027-836-471

---

Chemical structure information

SMILES:
O[C@H]1C[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C

InChI:
InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19+,20-,21+,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1

InChIKey:
KSIVGTKSVYIZEB-GDUJLLAZSA-N

DeepSMILES:
O[C@H]C[C@@H]O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))OC=O)C))))O)))))))O))O))))))[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 2.839

---

Chemical structure download