Summary

IMPPAT Phytochemical identifier: IMPHY008400

Phytochemical name: Kalbreclasine

Synonymous chemical names:
kalbreclasine

External chemical identifiers:
CID:441595, ChEBI:6101, ZINC:ZINC000004097649

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C=C3[C@H]([C@@H]([C@@H]2O)O)NC(=O)c2c3cc3OCOc3c2O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H23NO12/c22-3-9-13(24)16(27)17(28)20(33-9)32-7-2-6-5-1-8-18(31-4-30-8)14(25)10(5)19(29)21-11(6)15(26)12(7)23/h1-2,7,9,11-13,15-17,20,22-28H,3-4H2,(H,21,29)/t7-,9+,11+,12+,13+,15-,16-,17+,20+/m0/s1

InChIKey:
SHDYPIISBMIEEN-IVALFBGTSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C=C[C@H][C@@H][C@@H]6O))O))NC=O)cc6ccOCOc5c9O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, c1cOCO1, cC(=O)NC, cC(C)=CC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC2CCC(OC3CCCCO3)C=C2c2cc3c(cc21)OCO3

Scaffold Graph/Node level:
OC1NC2CCC(OC3CCCCO3)CC2C2CC3OCOC3CC12

Scaffold Graph level:
CC1CC2CCC(CC3CCCCC3)CC2C2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 2.284

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Chemical structure download