Summary

IMPPAT Phytochemical identifier: IMPHY008490

Phytochemical name: Gagamine

Synonymous chemical names:
gagamine

External chemical identifiers:
CID:102005844

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2cccnc2)[C@]2([C@]3(O)CC[C@@]2(O)C(O)C)C)O)C1)C

InChI:
InChI=1S/C27H37NO7/c1-16(29)25(32)10-11-27(34)24(25,3)21(35-22(31)17-5-4-12-28-15-17)14-20-23(2)8-7-19(30)13-18(23)6-9-26(20,27)33/h4-6,12,15-16,19-21,29-30,32-34H,7-11,13-14H2,1-3H3/t16?,19-,20+,21+,23-,24+,25+,26-,27+/m0/s1

InChIKey:
DRPIMPNUZUSUTN-WNCHUELASA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)ccccnc6))))))))[C@][C@]6O)CC[C@@]5O)CO)C))))))C)))))O))))C6))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C3CCCCC3=CCC2C2CCCC12)c1cccnc1

Scaffold Graph/Node level:
OC(OC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCNC1

Scaffold Graph level:
CC(CC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1

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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: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.628

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Chemical structure download