Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32447
- Core Entity Id
- 39257
- Source Entity Count
- 1
- Preferred Name
- Sandosaponin b
- Name En
- Pubchem Id
- 177385
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
- Molecular Formula
- C48H76O19
- Molecular Weight
- 957.1170
- Inchikey
- WIHKYILMSPQBIM-BKQVBUAGSA-N
- Inchi
- InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,20,22-38,40-42,49-50,52-59H,9-19H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C=O)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@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1164
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sandosaponin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sandosaponin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sandosaponin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sandosaponin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,4S,5R,6R)-6-(((3S,4R,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-5-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
192062-55-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
192062-55-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040753919
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040753919
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,4beta,22beta)-22-hydroxy-23-oxoolean-12-en-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-beta-D-galactopyranosyl-(1-->2)- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,4beta,22beta)-22-hydroxy-23-oxoolean-12-en-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-beta-D-galactopyranosyl-(1-->2)- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
sandosapogenol (3,22-dihydroxyolean-12-en-24-al)-3-O-beta-glucopyranosyl(1-2)-beta-D-galactopyranosyl(1-2)-beta-D-glucupyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
sandosapogenol (3,22-dihydroxyolean-12-en-24-al)-3-O-beta-glucopyranosyl(1-2)-beta-D-galactopyranosyl(1-2)-beta-D-glucupyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S,4S,5R,6R)-6-(((3S,4R,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-5-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid192062-55-8AKOS040753919beta-D-Glucopyranosiduronic acid, (3beta,4beta,22beta)-22-hydroxy-23-oxoolean-12-en-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-beta-D-galactopyranosyl-(1-->2)- (9CI)sandosapogenol (3,22-dihydroxyolean-12-en-24-al)-3-O-beta-glucopyranosyl(1-2)-beta-D-galactopyranosyl(1-2)-beta-D-glucupyranosiduronic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042956
Tcmid
19224
Pub Chem
177385
Tcmbank
TCMBANKIN028117
Etcm Ingredient
Sandosaponin B
Itcmdb Generated
ITX-INGREDIENT-6790FFD4EEC2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,20,22-38,40-42,49-50,52-59H,9-19H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
Mol Wt
957.117000000001
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
Mol Log P
-0.1163999999999926
In Ch Ikey
WIHKYILMSPQBIM-BKQVBUAGSA-N
Num Hdonors
11
Drug Likeness
0.077
Num Hacceptors
18
Isomeric Smiles
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C=O)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@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
Herb Alias Names
192062-55-8(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acidsandosapogenol (3,22-dihydroxyolean-12-en-24-al)-3-O-beta-glucopyranosyl(1-2)-beta-D-galactopyranosyl(1-2)-beta-D-glucupyranosiduronic acid(2S,3S,4S,5R,6R)-6-(((3S,4R,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-5-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acidAKOS040753919beta-D-Glucopyranosiduronic acid, (3beta,4beta,22beta)-22-hydroxy-23-oxoolean-12-en-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-beta-D-galactopyranosyl-(1-->2)- (9CI)
Molecular Weight
956.500
Molecular Weight
957.1 g/mol
Molecular Formula
C48H76O19
Molecular Formula
C48H76O19
Molecular Formula
C48H76O19
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.077