Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008529

Phytochemical name: Dianchinenoside A

Synonymous chemical names:
Dianchinenoside A

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)C(=O)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C41H64O15/c1-36(2)13-14-41(35(52)56-33-31(49)29(47)28(46)22(17-42)54-33)20(15-36)19-7-8-23-37(3)11-10-26(55-32-30(48)27(45)21(43)18-53-32)40(6,34(50)51)24(37)9-12-38(23,4)39(19,5)16-25(41)44/h7,20-33,42-49H,8-18H2,1-6H3,(H,50,51)/t20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,37+,38+,39+,40-,41+/m0/s1

InChIKey:
ARNBRPDSKOETGW-OXVRLLSYSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)C=O)O)))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.85

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Chemical structure download