Summary
IMPPAT Phytochemical identifier: IMPHY010427
Phytochemical name: Holantosine B
Synonymous chemical names:holantosine b
External chemical identifiers:CID:12310550
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@@]52CC[C@@H]4[C@](O5)(OC3)C)C)O[C@@H]([C@H]1N)CInChI:
InChI=1S/C28H45NO5/c1-16-24(29)21(30-4)14-23(32-16)33-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-31-26(3)22(27)9-12-28(20,27)34-26/h16-24H,5-15,29H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-,23+,24-,25+,26+,27+,28?/m1/s1InChIKey:
WBFUKUDNJLPCFA-AEZDWOFXSA-NDeepSMILES:
CO[C@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@@][C@]6CC[C@@H]5[C@]O6)OC8))C))))))))))))))C))))))O[C@@H][C@H]6N))CFunctional groups:
CN, COC, CO[C@](C)(C)OC, C[C@H](OC)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC3C(CCC4C3CCC35COC6OC43CCC65)C2)OC1Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C3CCC35COC6OC43CCC65)C2)OC1Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C3CCC35CCC6CC43CCC65)C2)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Pregnane steroids
NP-Likeness score: 2.955
Chemical structure download
