Summary

IMPPAT Phytochemical identifier: IMPHY008577

Phytochemical name: Neriantin

Synonymous chemical names:
neriantin

External chemical identifiers:
CID:12313293

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Chemical structure information

SMILES:
OC[C@H]1OC(O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3(C2C(O)C=C3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C29H42O9/c1-28-7-5-16(37-27-26(35)25(34)24(33)21(12-30)38-27)10-15(28)3-4-17-18(28)6-8-29(2)19(11-20(31)23(17)29)14-9-22(32)36-13-14/h9,11,15-18,20-21,23-27,30-31,33-35H,3-8,10,12-13H2,1-2H3/t15-,16+,17-,18+,20?,21-,23?,24-,25+,26-,27?,28+,29-/m1/s1

InChIKey:
RAYDSAOBFLQKKD-BHFSEWEZSA-N

DeepSMILES:
OC[C@H]OCO[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@]C6CO)C=C5C=CC=O)OC5)))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC=C(C)C1=CC(=O)OC1, CO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2=CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Androstane steroids, Cardenolides

NP-Likeness score: 2.983

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Chemical structure download