Summary

IMPPAT Phytochemical identifier: IMPHY010291

Phytochemical name: Holantosine A

Synonymous chemical names:
holantosine a

External chemical identifiers:
CID:101967079

---

Chemical structure information

SMILES:
CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]34[C@]2(O)CC[C@@H]4C(OC3)(C)O)C)O[C@@H]([C@H]1N)C

InChI:
InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-,23+,24-,25+,26?,27+,28+/m1/s1

InChIKey:
XPLAXRSHXHPUNS-FCWRMTCOSA-N

DeepSMILES:
CO[C@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@@][C@]6O)CC[C@@H]5COC8))C)O))))))))))))))C))))))O[C@@H][C@H]6N))C

Functional groups:
CN, CO, COC, COC(C)(C)O, C[C@H](OC)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC3C(CCC4C3CCC35COCC3CCC45)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C3CCC35COCC3CCC45)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C3CCC35CCCC3CCC45)C2)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: Pregnane steroids

NP-Likeness score: 2.796

---

Chemical structure download