Summary

IMPPAT Phytochemical identifier: IMPHY002463

Phytochemical name: [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]be

Synonymous chemical names:
anhweidelphinine

External chemical identifiers:
CID:101631699, ZINC:ZINC000169361635

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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)c1ccccc1N1C(=O)C[C@@H](C1=O)C)OC

InChI:
InChI=1S/C35H44N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,15,17,19-20,22-23,25-28,31,41-42H,10-14,16H2,1-5H3/t17-,19+,20+,22-,23-,25+,26-,27+,28-,31-,32-,33+,34-,35+/m0/s1

InChIKey:
ZXTOPWJFZABXSX-JVBPJWSTSA-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[C@@H]C5=O))C)))))))))))))))))))))))OC

Functional groups:
CC=NC, CO, COC, cC(=O)OC, cN1C(=O)CCC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12C=NC3C4CC1C3(CCC2)C1CC2CCC4C1C2)c1ccccc1N1C(=O)CCC1=O

Scaffold Graph/Node level:
OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1N1C(O)CCC1O

Scaffold Graph level:
CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1C1C(C)CCC1C

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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: 2.545

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Chemical structure download