Summary

IMPPAT Phytochemical identifier: IMPHY013603

Phytochemical name: Ervatine

Synonymous chemical names:
ervatine

External chemical identifiers:
CID:101133884

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Chemical structure information

SMILES:
COC(=O)[C@@]12C[C@H]3CN(C1[C@H](C3)[C@H](O)C)CC[C@@]12Nc2c(C1=O)ccc(c2)OC

InChI:
InChI=1S/C22H28N2O5/c1-12(25)16-8-13-10-21(20(27)29-3)18(16)24(11-13)7-6-22(21)19(26)15-5-4-14(28-2)9-17(15)23-22/h4-5,9,12-13,16,18,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16-,18?,21-,22-/m1/s1

InChIKey:
JHHVBOHRLGSLAJ-CISRQMPOSA-N

DeepSMILES:
COC=O)[C@@]C[C@H]CNC6[C@H]C6)[C@H]O)C))))CC[C@]8NccC5=O))cccc6)OC

Functional groups:
CN(C)C, CO, COC(C)=O, cC(C)=O, cNC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2NC12CCN1CC3CCC1C2C3

Scaffold Graph/Node level:
OC1C2CCCCC2NC12CCN1CC3CCC1C2C3

Scaffold Graph level:
CC1C2CCCCC2CC12CCC1CC3CCC1C2C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids, Iboga type

NP-Likeness score: 1.333

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Chemical structure download