Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33669
- Core Entity Id
- 40618
- Source Entity Count
- 1
- Preferred Name
- Soyasaponin v
- Name En
- Pubchem Id
- 15608234
- 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)OC8C(C(C(C(O8)CO)O)O)O)C)C
- Molecular Formula
- C48H78O19
- Molecular Weight
- 959.1330
- Inchikey
- WFRQIKSNAYYUJZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C48H78O19/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/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)
- Isomeric 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)OC8C(C(C(C(O8)CO)O)O)O)C)C
- Cas Id
- 114590-20-4
- Ob Score
- 2.2105
- Mol Logp
- -0.3230
- Num H Donors
- 12
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0990
- Polar Surface Area
- 315.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Soyasaponin V_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Soyasaponin V
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Soyasaponin V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Soyasaponin V
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Soyasaponin V_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Soyasaponin V_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Soyasaponin v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Soyasaponin v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Soyasaponin v_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Soyasaponin v_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[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]oxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[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]oxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:173138
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:173138
Role
alias
Source
HERB_v2
Preferred
No
Name
soyasaponin v
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Soyasaponin V_Qt5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[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]oxane-2-carboxylic acidCHEBI:173138
Cross References
Trusted external identifiers retained for this final record.
Cas
114590-20-4
Herb
HBIN044450HBIN044452
Tcmid
20113
Tcmsp
MOL013328MOL013329
Sym Map
SMIT13992SMIT13993SMIT17768
Tcm Id
868
Pub Chem
1560823491973815
Tcmbank
TCMBANKIN019575TCMBANKIN029030
Etcm Ingredient
Soyasaponin V
Itcmdb Generated
ITX-INGREDIENT-43E4BA2BF66A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C48H78O19/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/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)
Mol Wt
959.1330000000008
Cas Id
114590-20-4
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)OC8C(C(C(C(O8)CO)O)O)O)C)C
Mol Log P
-0.3229999999999922
Version
v1,v2
In Ch Ikey
WFRQIKSNAYYUJZ-UHFFFAOYSA-N
Ob Score
2.2105382.2105380762.2117.4787.4780787.478078159
Suppress
01
Num Hdonors
12
Drug Likeness
0.099
Num Hacceptors
18
Isomeric 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)OC8C(C(C(C(O8)CO)O)O)O)C)C
Molecule Weight
634.94959.26
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)OC8C(C(C(C(O8)CO)O)O)O)C)C
Herb Alias Names
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[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]oxane-2-carboxylic acidCHEBI:173138
Molecular Weight
958.510
Molecular Weight
959.12
Molecular Formula
C48H78O19
Molecular Formula
C48H78O19
Molecular Formula
C48H78O19
Num Rotatable Bonds
10
Link Ingredient Id
13992.0
Fda Maximum Daily Dose (Fdamdd)
0.104
Quantitative Estimate Of Drug Likeness（Qed）
0.099