Summary

IMPPAT Phytochemical identifier: IMPHY007588

Phytochemical name: [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-amino-4-oxobutanoyl)amino]benzoat

Synonymous chemical names:
avadharidine

External chemical identifiers:
CID:101600047

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Chemical structure information

SMILES:
CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42[C@@H]([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1NC(=O)CCC(=O)N

InChI:
InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30+,32+,33+,34-,35+,36-/m1/s1

InChIKey:
ZBALYAJAWGGUCX-JEUORDJTSA-N

DeepSMILES:
CO[C@H][C@@H][C@]CC[C@@H][C@]6[C@@H][C@@]9O)[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6NC=O)CCC=O)N

Functional groups:
CC(N)=O, CN(C)C, CO, COC, cC(=O)OC, cNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1

Scaffold Graph/Node level:
OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1

Scaffold Graph level:
CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Tyrosine alkaloids, Pseudoalkaloids

NP Classifier Class: Hasubanan alkaloids, Terpenoid alkaloids

NP-Likeness score: 2.173

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Chemical structure download