Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2795
- Core Entity Id
- 6295
- Source Entity Count
- 1
- Preferred Name
- Soyasaponin iii
- Name En
- Pubchem Id
- 21607811
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)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
- Molecular Formula
- C42H68O14
- Molecular Weight
- 796.9920
- Inchikey
- OKIHRVKXRCAJFQ-AHBDIROXSA-N
- Inchi
- InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/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)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
- Cas Id
- 55304-02-4
- Ob Score
- 5.3480
- Mol Logp
- 1.8528
- Num H Donors
- 9
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6Ar,6Bs,8Ar,9R,12As,14Ar,14Br)-9-Hydroxy-4-(Hydroxymethyl)-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]-3,4-Dihydroxy-5-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymet
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6Ar,6Bs,8Ar,9R,12As,14Ar,14Br)-9-Hydroxy-4-(Hydroxymethyl)-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]-3,4-Dihydroxy-5-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymet
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-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]-3,4-dihydroxy-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymet
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s,4s,5r,6r)-6-[[(3s,4s,4ar,6ar,6bs,8ar,9r,12as,14ar,14br)-9-hydroxy-4-(hydroxymethyl)-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]-3,4-dihydroxy-5-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymet
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3s,4s,5r,6r)-6-[[(3s,4s,4ar,6ar,6bs,8ar,9r,12as,14ar,14br)-9-hydroxy-4-(hydroxymethyl)-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]-3,4-dihydroxy-5-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymet
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Soyasaponin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Soyasaponin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Soyasaponin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Soyasaponin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
槐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Pagodatree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-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]-3,4-dihydroxy-5-[(2S,3R,4S,5R,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,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-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]-3,4-dihydroxy-5-[(2S,3R,4S,5R,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,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-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,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydro
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-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]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymeth
Role
alias
Source
TCMBank
Preferred
No
Name
(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
55304-02-4
Role
alias
Source
HERB_v2
Preferred
No
Name
55304-02-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040740918
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040740918
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19865
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19865
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:62867
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:62867
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-58027
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-58027
Role
alias
Source
itcmdb_public
Preferred
No
Name
OKIHRVKXRCAJFQ-AHBDIROXSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
OKIHRVKXRCAJFQ-AHBDIROXSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soyasaponin III
Role
alias
Source
HERB_v2
Preferred
No
Name
Soyasaponin III
Role
alias
Source
itcmdb_public
Preferred
No
Name
soyasaponin iii
Role
alias
Source
TCMBank
Preferred
No
Name
Soyasponinⅲ
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
soyasponinⅢ
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6Ar,6Bs,8Ar,9R,12As,14Ar,14Br)-9-Hydroxy-4-(Hydroxymethyl)-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]-3,4-Dihydroxy-5-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymet槐HUAIJapanese Pagodatree(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-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]-3,4-dihydroxy-5-[(2S,3R,4S,5R,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,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-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,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydro(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-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]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymeth(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid55304-02-4AKOS040740918C19865CHEBI:62867DA-58027OKIHRVKXRCAJFQ-AHBDIROXSA-NSoyasponinⅲ
Cross References
Trusted external identifiers retained for this final record.
Cas
55304-02-4
Herb
HBIN006721HBIN044444HBIN017464HBIN044455
Npass
NPC167922NPC275688NPC51204
Tcmid
201122066
Tcmsp
MOL003643MOL005939MOL005942
Sym Map
SMIT05682SMIT07627
Tcm Id
20703239422394321722
Pub Chem
2160781113326387
Tcmbank
TCMBANKIN006501TCMBANKIN037882TCMBANKIN059573
Etcm Ingredient
Soyasaponin IIIsoyasponinⅢ
Itcmdb Generated
ITX-INGREDIENT-22358C55D8D9ITX-INGREDIENT-4508B05997FE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1
Mol Wt
796.9920000000008
Cas Id
55304-02-4
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)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
Mol Log P
1.852800000000003
Version
v1,v2
In Ch Ikey
OKIHRVKXRCAJFQ-AHBDIROXSA-N
Ob Score
5.3485.3483399015.34834
Suppress
0
Tcm Name
槐
Tcm Name2
HUAI
Mol2 Path
/TCM_database/2007_3d_all/20128.mol2
Reference
660
Num Hdonors
9
Tcm Name En
Japanese Pagodatree
Drug Likeness
0.132
Num Hacceptors
13
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)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
Molecule Weight
797.1
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)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
Herb Alias Names
Soyasaponin III55304-02-4(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-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]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acidCHEBI:62867OKIHRVKXRCAJFQ-AHBDIROXSA-NAKOS040740918DA-58027C19865
Molecular Weight
810.480
Molecular Weight
796.98797 g/mol
Molecular Formula
C43H70O14
Molecular Formula
C42H68O14
Molecular Formula
C42H68O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.579
Quantitative Estimate Of Drug Likeness（Qed）
0.133