Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 13Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33655
- Core Entity Id
- 40602
- Source Entity Count
- 1
- Preferred Name
- Soyasponin i
- Name En
- Pubchem Id
- 122097
- Smiles Canonical
- C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C(=C([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H]) [C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O4)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(O[H])=O)O2)[C@]5(C([H])([H])[ H])C([H])([H])O[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@]8(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H]
- Molecular Formula
- C36H58O9
- Molecular Weight
- 634.8510
- Inchikey
- PTDAHAWQAGSZDD-IOVCITQVSA-N
- Inchi
- InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
- Cas Id
- 51330-27-9
- Ob Score
- 17.0608
- Mol Logp
- 0.7046
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1120
- Polar Surface Area
- 295.0000
- Molecular Volume
- 636.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Soyasponin I
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]-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
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]-3,4,5-trihydroxyoxane-2-carboxylic acid
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]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
preferred
Source
ETCM_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]-3,4,5-trihydroxyoxane-2-carboxylic acid
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]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azukisaponin V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Soyasaponin 1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Soyasaponin 1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Soyasaponin 1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Soyasaponin I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Soyasaponin I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Soyasaponin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Soyasaponin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Soyasponin I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Soyasponin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Soyasponin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
azukisaponin v
Role
preferred
Source
TCMBank
Preferred
Yes
Name
soyasaponin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
soyasponin I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
soyasponin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
回回豆;鸡骨草;苦参;波伦鳞花软珊瑚;黑大豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
赤豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄耆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HUI HUI DOU;JI GU CAO;KU SHEN;BO LUN LIN HUA RUAN SHAN HU;HEI DA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
膜荚黄耆Astragalus membranaceus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Assuki Bean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Astragalus root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Gram Chickpea;Canton Abrus;Lightyellow Sophora;Softcoral Lemnalia bournei;Black Soyabean
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-4,6a,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]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
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]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
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]-3,4,5-trihydroxy-oxane-2-carboxylic acid
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]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
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]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
51330-27-9
Role
alias
Source
HERB_v2
Preferred
No
Name
51330-27-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
99541-89-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
99541-89-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:62439
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:62439
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9211
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9211
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401317060
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401317060
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melilotoside A2
Role
alias
Source
HERB_v2
Preferred
No
Name
Melilotoside A2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanane, b-D-glucopyranosiduronic acid deriv.
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanane, b-D-glucopyranosiduronic acid deriv.
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCM 3B
Role
alias
Source
HERB_v2
Preferred
No
Name
SCM 3B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soyasapogenol B 3-O-D-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Soyasapogenol B 3-O-D-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soyasapogenol B 3-O-beta-D-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soyasapogenol B 3-O-beta-D-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Soyasaponin Bb
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soyasaponin Bb
Role
alias
Source
HERB_v2
Preferred
No
Name
Soyasaponin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soyasaponin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Soybean saponin fraction B1
Role
alias
Source
HERB_v2
Preferred
No
Name
Soybean saponin fraction B1
Role
alias
Source
itcmdb_public
Preferred
No
Name
soyasapogenol B 3-O-beta-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
soyasapogenol B monoglucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
soyasapogenol B monoglucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
soyasapogenol B-3-O-beta-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
soyasapogenol B-3-O-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
soyasapogenol B-3-O-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
soyasaponin 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
soyasaponin 1
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
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]-3,4,5-Trihydroxyoxane-2-Carboxylic AcidAzukisaponin VSoyasaponin 1Soyasaponin I回回豆;鸡骨草;苦参;波伦鳞花软珊瑚;黑大豆赤豆黄耆CHI DOUHUI HUI DOU;JI GU CAO;KU SHEN;BO LUN LIN HUA RUAN SHAN HU;HEI DA DOU膜荚黄耆Astragalus membranaceusAssuki BeanAstragalus rootGram Chickpea;Canton Abrus;Lightyellow Sophora;Softcoral Lemnalia bournei;Black Soyabean(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]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic 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]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic 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]-3,4,5-trihydroxy-oxane-2-carboxylic 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]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic 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]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid51330-27-999541-89-6CHEBI:62439CHEBI:9211DTXSID401317060Melilotoside A2Oleanane, b-D-glucopyranosiduronic acid deriv.SCM 3BSoyasapogenol B 3-O-D-glucuronideSoyasapogenol B 3-O-beta-D-glucuronideSoyasaponin BbSoybean saponin fraction B1soyasapogenol B 3-O-beta-glucuronidesoyasapogenol B monoglucuronidesoyasapogenol B-3-O-beta-glucuronidesoyasapogenol B-3-O-glucuronide13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
51330-27-9
Hit
C0650
Herb
HBIN006720HBIN017468HBIN044433HBIN044442HBIN044456
Npass
NPC236657NPC236658NPC313082
Tcmid
2010120111206924621
Tcmsp
MOL000393MOL005931MOL013327
Sym Map
SMIT02213SMIT02582SMIT03003SMIT07619SMIT13991SMIT17767
Tcm Id
1162612105121061210714142141431738919226192271960320702212752127621277217232499024991873
Pub Chem
12209713632905
Tcmbank
TCMBANKIN022281TCMBANKIN031903TCMBANKIN038106TCMBANKIN042200TCMBANKIN052354TCMBANKIN060181
Etcm Ingredient
(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]-3,4,5-trihydroxyoxane-2-carboxylic acidAzukisaponin Vsoyasaponin Isoyasponin I
Itcmdb Generated
ITX-INGREDIENT-0C608CD00C1DITX-INGREDIENT-6728BAA94D6CITX-INGREDIENT-79914FAE0A38ITX-INGREDIENT-96BE585FCE57ITX-INGREDIENT-A4DC49DE549CITX-INGREDIENT-E671A73D75FCITX-INGREDIENT-FCBCB71E52BD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,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
634.8510000000006943.1340000000005
Cas Id
51330-27-9
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C(=C([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])
[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O4)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(O[H])=O)O2)[C@]5(C([H])([H])[
H])C([H])([H])O[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@]8(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])O[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H]
)[C@]34[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])[C@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(O[C@]([H])(C(=O)O[H])[C@@]6([H])O[H])[C@]([H])(O[C@]([H])(O[C@]7([H])C([H])
([H])O[H])[C@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])C([H])([H])[H])O8)[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H]CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
37 Flag
37
C Count
47
Mol Log P
0.70460000000000544.028600000000004
N Count
0
O Count
18
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
NARQRJFIZNOSJV-JIHAXZPOSA-NPTDAHAWQAGSZDD-IOVCITQVSA-N
Ob Score
17.0608238917.06082417.0612.0552.0553178782.0553187.4787.4780787.478078159
Suppress
01
Tcm Name
回回豆;鸡骨草;苦参;波伦鳞花软珊瑚;黑大豆赤豆黄耆
Tcm Name2
CHI DOUHUI HUI DOU;JI GU CAO;KU SHEN;BO LUN LIN HUA RUAN SHAN HU;HEI DA DOU膜荚黄耆Astragalus membranaceus
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/黄耆/膜荚黄耆Astragalus membranaceus/structure/3D/Soyasaponin I.mol2/TCM_database/2003_3d_all/7838.mol2/TCM_database/2007_3d_all/02069.mol2
Reference
2, 658, 718660
Num Hdonors
116
Tcm Name En
Assuki BeanAstragalus rootGram Chickpea;Canton Abrus;Lightyellow Sophora;Softcoral Lemnalia bournei;Black Soyabean
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
11
Drug Likeness
0.1120.199
Num Hacceptors
178
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)OC[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
Molecule Weight
458.8634.94943.26
Num H Acceptors
18
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)O)C)CCC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Herb Alias Names
soyasapogenol B 3-O-beta-glucuronidesoyasapogenol B monoglucuronidesoyasapogenol B-3-O-glucuronidesoyasapogenol B-3-O-beta-glucuronideMelilotoside A2CHEBI:62439DTXSID401317060Soyasapogenol B 3-O-D-glucuronideSoyasapogenol B 3-O-beta-D-glucuronide99541-89-6
Molecular Weight
458.380634.410942.520
Molecular Volume
636
Molecular Weight
929943.1 g/mol943.12
Molecule Formula
C48H78O18C59H96O29
Molecular Formula
C30H50O3C36H58O9C48H78O18
Molecular Formula
C47H76O18C48H78O18
Molecular Formula
C36H58O9C48H78O18
Num Rotatable Bonds
49
Link Ingredient Id
2213.03003.0
Num Rotatable Bonds
9
Molecular Polar Surface Area
295
Fda Maximum Daily Dose (Fdamdd)
0.2390.8520.9340.982
Quantitative Estimate Of Drug Likeness（Qed）
0.1120.1990.424