Summary

IMPPAT Phytochemical identifier: IMPHY009634

Phytochemical name: [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl

Synonymous chemical names:
germidine

External chemical identifiers:
CID:131879509, ZINC:ZINC000255255350

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Chemical structure information

SMILES:
CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C

InChI:
InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-28-26(38)25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,28)41)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,30-,31+,32+,33-,34-/m0/s1

InChIKey:
OPCXCFMPHIBOMS-ZUNZDKPLSA-N

DeepSMILES:
CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H][C@]6O)[C@@H][C@H]O)C[C@H][C@][C@]6C9)O[C@]5O)[C@H]CC7))OC=O)C)))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C

Functional groups:
CC(=O)OC, CN(C)C, CO, COC(C)=O, C[C@](C)(O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1

Scaffold Graph/Node level:
C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1

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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 alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 3.106

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Chemical structure download