Summary

IMPPAT Phytochemical identifier: IMPHY005861

Phytochemical name: 6-Benzoylheteratisine

Synonymous chemical names:
6-benzoylheteratisine

External chemical identifiers:
CID:5487064

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Chemical structure information

SMILES:
CCN1C[C@]2(C)CCC(C34C1C([C@H]([C@H]23)OC(=O)c1ccccc1)[C@@]1(O)CC[C@H]2CC4C1C(=O)O2)OC

InChI:
InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19?,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1

InChIKey:
XVVZJDDPRFFKTQ-UIXMDRORSA-N

DeepSMILES:
CCNC[C@]C)CCCCC8C[C@H][C@H]95)OC=O)cccccc6)))))))))[C@@]O)CC[C@H]CC9C7C=O)O6))))))))))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2C3CCC4CC(C3C(=O)O4)C34CCCC(CNC23)C14)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2C3CCC4CC(C3C(O)O4)C34CCCC(CNC23)C14)C1CCCCC1

Scaffold Graph level:
CC(CC1C2C3CCC4CC(C)C3C(C4)C34CCCC(CCC23)C14)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: 2.877

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Chemical structure download