Summary

IMPPAT Phytochemical identifier: IMPHY010279

Phytochemical name: Holantosine D

Synonymous chemical names:
holantosine d

External chemical identifiers:
CID:101316776

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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)C

InChI:
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?/m0/s1

InChIKey:
WBFUKUDNJLPCFA-DRTPBXFPSA-N

DeepSMILES:
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))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC3C(CCC4C3CCC35COC6OC43CCC65)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C3CCC35COC6OC43CCC65)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C3CCC35CCC6CC43CCC65)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire 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

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Chemical structure download