ITCMDBv1
IngredientID 11740

Astragaloside iii

C41H68O14

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11740
Core Entity Id
16218
Source Entity Count
1
Preferred Name
Astragaloside iii
Name En
Pubchem Id
441905
Smiles Canonical
CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C
Molecular Formula
C41H68O14
Molecular Weight
784.9810
Inchikey
FVFSMBDVZVUETN-BQAOMNQWSA-N
Inchi
InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1
Isomeric Smiles
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Cas Id
Ob Score
Mol Logp
0.7241
Num H Donors
9
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
0.1620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Astragaloside III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Astragaloside Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Astragaloside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Astragaloside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
astragaloside iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,6alpha,9beta,16beta,20R,24S)-6,16,25-trihydroxy-20,24-epoxy-9,19-cyclolanostan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,6alpha,9beta,16beta,20R,24S)-6,16,25-trihydroxy-20,24-epoxy-9,19-cyclolanostan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
84687-42-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
84687-42-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Astragaloside III (constituent of astragalus) [DSC]
Role
alias
Source
HERB_v2
Preferred
No
Name
Astragaloside III (constituent of astragalus) [DSC]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2897
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2897
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331663
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331663
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-WVP53009FC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WVP53009FC
Role
alias
Source
itcmdb_public
Preferred
No
Name
WVP53009FC
Role
alias
Source
HERB_v2
Preferred
No
Name
WVP53009FC
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Xylopyranoside, (3beta,6alpha,16beta,20R,24S)-20,24-epoxy-6,16,25-trihydroxy-9,19-cyclolanostan-3-yl 2-o-beta-D-glucopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Xylopyranoside, (3beta,6alpha,16beta,20R,24S)-20,24-epoxy-6,16,25-trihydroxy-9,19-cyclolanostan-3-yl 2-o-beta-D-glucopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astragaloside Ⅱ
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Astragalosideⅲ_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Astragaloside Ⅴ
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Astragaloside ⅲ
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Astragalosideⅲ_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Astragalosideⅳ
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Astragalosideⅳ_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
astragalosideⅢ
Role
preferred
Source
TCMBank
Preferred
Yes
Name
astragalosideⅢ_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蒙古黄芪; 黄芪(膜荚黄芪); 黄耆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MENG GU HUANG QI; HUANG QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mongolian Milkvetch; Membranous Milkvetch
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(3beta,6alpha,9beta,16beta,20R,24S)-6,16,25-trihydroxy-20,24-epoxy-9,19-cyclolanostan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-xylopyranoside84687-42-3Astragaloside III (constituent of astragalus) [DSC]CHEBI:2897DTXSID40331663UNII-WVP53009FCWVP53009FCbeta-D-Xylopyranoside, (3beta,6alpha,16beta,20R,24S)-20,24-epoxy-6,16,25-trihydroxy-9,19-cyclolanostan-3-yl 2-o-beta-D-glucopyranosyl-Astragaloside ⅡAstragalosideⅲ_QtAstragaloside ⅤAstragaloside ⅲAstragalosideⅳAstragalosideⅳ_QtastragalosideⅢ蒙古黄芪; 黄芪(膜荚黄芪); 黄耆MENG GU HUANG QI; HUANG QIMongolian Milkvetch; Membranous Milkvetch

Cross References

Trusted external identifiers retained for this final record.

Cas
84687-42-384687-43-4
Herb
HBIN017227HBIN017223HBIN017233
Npass
NPC230627
Tcmid
1938
Tcmsp
MOL000405MOL000406MOL000407MOL000408
Sym Map
SMIT14407SMIT03014SMIT03015SMIT03016SMIT03017SMIT22456
Tcm Id
6530
Pub Chem
44190571306916
Tcmbank
TCMBANKIN021332TCMBANKIN013441TCMBANKIN020385TCMBANKIN052065
Etcm Ingredient
Astragaloside IIIAstragaloside ⅣAstragaloside ⅤAstragaloside ⅥastragalosideⅢastragalosideⅣ
Itcmdb Generated
ITX-INGREDIENT-7434B9A84307ITX-INGREDIENT-168324E27D58ITX-INGREDIENT-29D90089BB9EITX-INGREDIENT-65678EEA5210ITX-INGREDIENT-6762AA09701EITX-INGREDIENT-7636AACA7C7EITX-INGREDIENT-AE8C1A1CC78AITX-INGREDIENT-BDCE7F06DB29ITX-INGREDIENT-1A211A0113B0

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
In Ch I
InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1
Mol Wt
784.9810000000007
Smiles
CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C
Mol Log P
0.7241000000000037
Version
v1,v2
In Ch Ikey
FVFSMBDVZVUETN-BQAOMNQWSA-N
Suppress
0
Tcm Name
蒙古黄芪; 黄芪(膜荚黄芪); 黄耆
Tcm Name2
MENG GU HUANG QI; HUANG QI
Mol2 Path
/TCM_database/2003_3d_all/712.mol2
Reference
658, 966, 1079
Num Hdonors
9
Tcm Name En
Mongolian Milkvetch; Membranous Milkvetch
Drug Likeness
0.162
Num Hacceptors
14
Isomeric Smiles
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Molecule Weight
622.93785.09
Canonical Smiles
CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C
Herb Alias Names
84687-42-3UNII-WVP53009FCWVP53009FCAstragaloside III (constituent of astragalus) [DSC]CHEBI:2897DTXSID40331663(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolbeta-D-Xylopyranoside, (3beta,6alpha,16beta,20R,24S)-20,24-epoxy-6,16,25-trihydroxy-9,19-cyclolanostan-3-yl 2-o-beta-D-glucopyranosyl-(3beta,6alpha,9beta,16beta,20R,24S)-6,16,25-trihydroxy-20,24-epoxy-9,19-cyclolanostan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-xylopyranoside
Molecular Weight
784.460
Molecular Weight
785 g/mol
Molecule Formula
C41H68O14
Molecular Formula
C41H68O14
Molecular Formula
C41H68O14
Molecular Formula
C41H68O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.164
Quantitative Estimate Of Drug Likeness（Qed）
0.162