Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000908

Phytochemical name: Heterophyllisine

Synonymous chemical names:
heterophyllisine, Heterophyllisine

External chemical identifiers:
CID:CID_177507120

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Chemical structure information

SMILES:
CO[C@H]1CC[C@@]2([C@@H]3[C@]41[C@H](N(C2)CC)[C@H](C3)[C@@]1([C@@H]2[C@H]4C[C@H](CC1)OC2=O)O)C

InChI:
InChI=1S/C22H33NO4/c1-4-23-11-20(2)7-6-16(26-3)22-13-9-12-5-8-21(25,17(13)19(24)27-12)14(18(22)23)10-15(20)22/h12-18,25H,4-11H2,1-3H3/t12?,13-,14+,15-,16+,17-,18?,20+,21+,22-/m1/s1

InChIKey:
FYWKVUJEFHOLFV-KHCXGHQWSA-N

DeepSMILES:
CO[C@H]CC[C@@][C@@H][C@@]6[C@H]NC6)CC)))[C@H]C5)[C@@][C@@H][C@H]6C[C@H]CC7))OC6=O)))))))O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6

Scaffold Graph/Node level:
OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6

Scaffold Graph level:
CC1CC2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13

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Chemical classification

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.532

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Chemical structure download