Summary

IMPPAT Phytochemical identifier: IMPHY002036

Phytochemical name: Ajadinine

Synonymous chemical names:
ajadinine, ajadinine (c33h42n2o10)

External chemical identifiers:
CID:101671014

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Chemical structure information

SMILES:
CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](OC)[C@@H]1[C@](C=N4)(CC[C@@H]3OC)COC(=O)c1ccccc1NC(=O)C)OC(=O)C

InChI:
InChI=1S/C33H42N2O10/c1-16(36)35-21-9-7-6-8-18(21)28(38)44-15-30-11-10-23(42-4)32-20-12-19-22(41-3)13-31(39,24(20)25(19)45-17(2)37)33(40,29(32)34-14-30)27(43-5)26(30)32/h6-9,14,19-20,22-27,29,39-40H,10-13,15H2,1-5H3,(H,35,36)/t19-,20-,22+,23+,24-,25+,26-,27+,29+,30+,31-,32+,33-/m1/s1

InChIKey:
JWXKYGKJJZXYFA-PDVHHVOWSA-N

DeepSMILES:
CO[C@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@][C@H][C@]9O)[C@@H]OC))[C@@H]5[C@]C=N7))CC[C@@H]9OC)))))COC=O)cccccc6NC=O)C)))))))))))))))))))))OC=O)C

Functional groups:
CC(=O)OC, CC=NC, CO, COC, cC(=O)OC, cNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12C=NC3C4CC1C3(CCC2)C1CC2CCC4C1C2)c1ccccc1

Scaffold Graph/Node level:
OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1

Scaffold Graph level:
CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 2.412

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Chemical structure download