ITCMDBv1
IngredientID 9542

Acid glycosides

C55H86O24

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9542
Core Entity Id
13775
Source Entity Count
1
Preferred Name
Acid glycosides
Name En
Pubchem Id
6540709
Smiles Canonical
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
Molecular Formula
C55H86O24
Molecular Weight
1131.2690
Inchikey
AXNVHPCVMSNXNP-ZELRDNAQSA-N
Inchi
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C
Cas Id
Ob Score
Mol Logp
-1.3211
Num H Donors
13
Num H Acceptors
23
Num Rotatable Bonds
14
Drug Likeness
0.0420
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Acid Glycosides
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acid glycosides
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acid glycosides
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Escin
Role
alias
Source
HERB_v2
Preferred
No
Name
Escin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flogencyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Flogencyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 758653
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 758653
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta Escin
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Aescin
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Aescin
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Aescinu
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Aescinu
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Aescinu [Czech]
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Aescinu [Czech]
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Aescusan
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Aescusan
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Escin
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Reparil
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Reparil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saponins
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
saponins
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

EscinFlogencylNSC 758653beta Escinbeta-Aescinbeta-Aescinubeta-Aescinu [Czech]beta-Aescusanbeta-Escinbeta-ReparilSaponins

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014551HBIN043122
Npass
NPC490504
Tcmid
3747224510
Sym Map
SMIT22181SMIT26651
Tcm Id
23855
Pub Chem
6540709
Tcmbank
TCMBANKIN012260
Itcmdb Generated
ITX-INGREDIENT-D238880584D8ITX-INGREDIENT-67253A48BE26

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1
Mol Wt
1131.269000000001
Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
Mol Log P
-1.321099999999984
Version
v2
In Ch Ikey
AXNVHPCVMSNXNP-ZELRDNAQSA-N
Suppress
0
Num Hdonors
13
Drug Likeness
0.042
Num Hacceptors
23
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C
Canonical Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
Herb Alias Names
beta-Aescinubeta-Aescusanbeta-Reparilbeta Escinbeta-Aescinu [Czech]FlogencylEscinbeta-Aescinbeta-EscinNSC 758653
Molecular Weight
1131.3 g/mol
Molecular Formula
C55H86O24
Molecular Formula
C55H86O24
Num Rotatable Bonds
14