Summary

IMPPAT Phytochemical identifier: IMPHY002351

Phytochemical name: 1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]-3-[(23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[

Synonymous chemical names:
chelidimerine

External chemical identifiers:
CID:101609540

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Chemical structure information

SMILES:
O=C(C[C@@H]1c2c3OCOc3ccc2-c2c(N1C)c1cc3OCOc3cc1cc2)C[C@H]1c2c3OCOc3ccc2-c2c(N1C)c1cc3OCOc3cc1cc2

InChI:
InChI=1S/C43H32N2O9/c1-44-30(38-24(7-9-32-42(38)53-19-47-32)26-5-3-21-11-34-36(51-17-49-34)15-28(21)40(26)44)13-23(46)14-31-39-25(8-10-33-43(39)54-20-48-33)27-6-4-22-12-35-37(52-18-50-35)16-29(22)41(27)45(31)2/h3-12,15-16,30-31H,13-14,17-20H2,1-2H3/t30-,31+

InChIKey:
NIQFOSSBJJDEES-QRRGNZNSSA-N

DeepSMILES:
O=CC[C@@H]ccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13))))))))))))))))))))))))C[C@H]ccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13

Functional groups:
CC(C)=O, c1cOCO1, cN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC1Nc2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c21)OCO3)CC1Nc2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c21)OCO3

Scaffold Graph/Node level:
OC(CC1NC2C3CC4OCOC4CC3CCC2C2CCC3OCOC3C12)CC1NC2C3CC4OCOC4CC3CCC2C2CCC3OCOC3C12

Scaffold Graph level:
CC(CC1CC2C3CC4CCCC4CC3CCC2C2CCC3CCCC3C12)CC1CC2C3CC4CCCC4CC3CCC2C2CCC3CCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Dihydrobenzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.577

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Chemical structure download