Summary

IMPPAT Phytochemical identifier: IMPHY003706

Phytochemical name: Aphelandrine

Synonymous chemical names:
aphelandrine

Chemical structure information

SMILES:
Oc1ccc(cc1)[C@H]1Oc2c3[C@@H]1C(=O)N1CCCCNCCCN[C@H](c(c3)cc2)CC(=O)NCCC1

InChI:
InChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)/t23-,26-,27+/m0/s1

InChIKey:
ASCIWXOCZAWSON-MSLLRLGPSA-N

DeepSMILES:
Occcccc6))[C@H]Occ[C@@H]5C=O)NCCCCNCCCN[C@H]cc%16)cc%18)))CC=O)NCCC%17

Functional groups:
CN(C)C(C)=O, CNC, CNC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C1c3cc2ccc3OC1c1ccccc1

Scaffold Graph/Node level:
OC1CC2NCCCNCCCCN(CCCN1)C(O)C1C3CC2CCC3OC1C1CCCCC1

Scaffold Graph level:
CC1CCCCC2CCCCCCCCCC(C1)C1CCC3CC(C4CCCCC4)C(C2C)C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 1.033

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