Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4925
- Core Entity Id
- 8665
- Source Entity Count
- 1
- Preferred Name
- Azukisaponin iii
- Name En
- Pubchem Id
- 441909
- Smiles Canonical
- CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)O
- Molecular Formula
- C42H66O15
- Molecular Weight
- 810.9750
- Inchikey
- FXYSHYMHTAACSV-FTHMGGAWSA-N
- Inchi
- InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O
- Cas Id
- 82801-38-5
- Ob Score
- 21.3520
- Mol Logp
- 1.9467
- Num H Donors
- 9
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Azukisaponin Iii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-o-[beta-d-glucopyranosyl(1→2)-beta-d-glucuronopyranosyl]-azukisapogenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-[beta-d-glucopyranosyl(1→2)-beta-d-glucuronopyranosyl]-azukisapogenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-[beta-d-glucopyranosyl(1→2)-beta-d-glucuronopyranosyl]-azukisapogenol_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-[beta-d-glucopyranosyl(1→2)-beta-d-glucuronopyranosyl]-azukisapogenol_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Azukisaponin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Azukisaponin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Azukisaponin Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Azukisaponin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Azukisaponin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4,6a,6b,8a,11,14b-hexamethyl-4-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropy
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy
Role
alias
Source
TCMBank
Preferred
No
Name
6-((11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,4-dihydroxy-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxane-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
6-((11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,4-dihydroxy-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxane-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
82801-38-5
Role
alias
Source
TCMBank
Preferred
No
Name
82801-38-5
Role
alias
Source
HERB_v2
Preferred
No
Name
82801-38-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08930
Role
alias
Source
HERB_v2
Preferred
No
Name
C08930
Role
alias
Source
TCMBank
Preferred
No
Name
C08930
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2961
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2961
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20282760
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID20282760
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331666
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20331666
Role
alias
Source
itcmdb_public
Preferred
No
Name
azukisaponin iii
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-o-[beta-d-glucopyranosyl(1→2)-beta-d-glucuronopyranosyl]-azukisapogenol3-o-[beta-d-glucopyranosyl(1→2)-beta-d-glucuronopyranosyl]-azukisapogenol_qt(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4,6a,6b,8a,11,14b-hexamethyl-4-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropy(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy6-((11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,4-dihydroxy-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxane-2-carboxylate82801-38-5C08930CHEBI:2961DTXCID20282760DTXSID20331666
Cross References
Trusted external identifiers retained for this final record.
Cas
82801-38-5
Herb
HBIN009167HBIN009168HBIN017465
Npass
NPC76545
Tcmid
2067
Tcmsp
MOL007847MOL007849MOL007850
Sym Map
SMIT09206SMIT09208SMIT09209
Pub Chem
441909
Tcmbank
TCMBANKIN048351
Etcm Ingredient
Azukisaponin III
Itcmdb Generated
ITX-INGREDIENT-1D98980FBBE8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1
Mol Wt
810.9750000000007
Cas Id
82801-38-5
Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)O
Mol Log P
1.946700000000001
Version
v1,v2
In Ch Ikey
FXYSHYMHTAACSV-FTHMGGAWSA-N
Ob Score
21.3527.3938.9436336238.9436348.944
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/02067.mol2
Reference
1521
Num Hdonors
9
Drug Likeness
0.126
Num Hacceptors
13
Isomeric Smiles
C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O
Molecule Weight
811.08
Canonical Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)O
Molecular Weight
810.440
Molecular Weight
810.96
Molecular Formula
C42H66O15
Molecular Formula
C42H66O15
Molecular Formula
C42H66O15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.126