Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32358
- Core Entity Id
- 39158
- Source Entity Count
- 1
- Preferred Name
- Sal a
- Name En
- Pubchem Id
- 5281793
- Smiles Canonical
- C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C=CC3=CC(=C(C=C3)O)O)O)O
- Molecular Formula
- C26H22O10
- Molecular Weight
- 494.4520
- Inchikey
- YMGFTDKNIWPMGF-UCPJVGPRSA-N
- Inchi
- InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O
- Cas Id
- Ob Score
- 2.9567
- Mol Logp
- 3.3429
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1060
- Polar Surface Area
- 184.9800
- Molecular Volume
- 369.7500
- Alogp
- 4.2090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dan Phenolic Acid B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sal A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dan Phenolic Acid B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sal A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sal A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sal a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sal a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Salvianolic Acid A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Salvianolic acid A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Salvianolic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Salvianolic acid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Salvianolic acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
丹蔘;紫丹藤;丹参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN SHEN;ZI DAN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Danshen;Taiwan Tournefortia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Salvianolic acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxy-phenyl]acryloyl]oxy-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxy-phenyl]prop-2-enoyl]oxy-propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxyphenyl]-1-oxoprop-2-enoxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-3-(3,4-Dihydroxyphenyl)-2-(((E)-3-(2-((E)-3,4-dihydroxystyryl)-3,4-dihydroxyphenyl)acryloyl)oxy)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-(3,4-Dihydroxyphenyl)-2-(((E)-3-(2-((E)-3,4-dihydroxystyryl)-3,4-dihydroxyphenyl)acryloyl)oxy)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxystyryl)-3,4-dihydroxycinnamic acid alpha-carboxy-3,4-dihydroxyphenethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxy-phenyl]prop-2-enoyl]oxy-propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1253
Role
alias
Source
TCMBank
Preferred
No
Name
96574-01-5
Role
alias
Source
HERB_v2
Preferred
No
Name
96574-01-5
Role
alias
Source
TCMBank
Preferred
No
Name
96574-01-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-20308
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O1L81
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965219
Role
alias
Source
TCMBank
Preferred
No
Name
BC216311
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenepropanoic acid, a-[[(2E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenepropanoic acid, alpha-((3-(2-(2-(3,4-dihydroxyphenyl)ethenyl)-3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-, (R-(E,E))-
Role
alias
Source
TCMBank
Preferred
No
Name
C10492
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9017
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9017
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL457077
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457077
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dan Phenolic Acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
Dan Phenolic Acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl methyldopa HCL
Role
alias
Source
TCMBank
Preferred
No
Name
SALVIANOLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
SALVIANOLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10041475
Role
alias
Source
TCMBank
Preferred
No
Name
Salvianolic acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salvianolicacid A
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dan Phenolic Acid BSalvianolic Acid A丹蔘;紫丹藤;丹参DAN SHEN;ZI DAN TENGDanshen;Taiwan Tournefortia*(+)-Salvianolic acid A(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxy-phenyl]acryloyl]oxy-propionic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxy-phenyl]prop-2-enoyl]oxy-propanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxyphenyl]-1-oxoprop-2-enoxy]propanoic acid(R)-3-(3,4-Dihydroxyphenyl)-2-(((E)-3-(2-((E)-3,4-dihydroxystyryl)-3,4-dihydroxyphenyl)acryloyl)oxy)propanoic acid2-(3,4-Dihydroxystyryl)-3,4-dihydroxycinnamic acid alpha-carboxy-3,4-dihydroxyphenethyl ester3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxy-phenyl]prop-2-enoyl]oxy-propanoic acid4CN-125396574-01-5AC-20308AC1O1L81AKOS015965219BC216311Benzenepropanoic acid, a-[[(2E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-Benzenepropanoic acid, alpha-((3-(2-(2-(3,4-dihydroxyphenyl)ethenyl)-3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-, (R-(E,E))-C10492CHEBI:9017CHEMBL457077Dan Phenolic Acid ADimethyl methyldopa HCLSALVIANOLIC ACIDSCHEMBL10041475Salvianolicacid A
Cross References
Trusted external identifiers retained for this final record.
Cas
96574-01-5
Hit
C0385
Herb
HBIN042835HBIN042900
Npass
NPC38473
Tcmid
191862323835004
Tcmsp
MOL007136
Sym Map
SMIT00681SMIT17547SMIT23290SMIT26597
Tcm Id
11539129117061
Pub Chem
5281793
Tcmbank
TCMBANKIN027470TCMBANKIN036789TCMBANKIN054335
Etcm Ingredient
Salvianolic acid A
Itcmdb Generated
ITX-INGREDIENT-2BF3805148FEITX-INGREDIENT-580ECCEC59F9ITX-INGREDIENT-9E46B70E9687ITX-INGREDIENT-C6B48800C902
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.359893.48184
Jx
1.727581.73346
Jy
1.806541.81301
Bic
0.592310.61381
Cic
1.688081.81003
Phi
8.71784
Sic
0.649890.67348
Log D
2.732
Sc 0
36
Sc 1
38
Sc 2
53
Type
Other ingredientsQC ingredients
Alog P
4.209
Chi 0
26.405
Chi 1
17.027817.0446
Chi 2
15.840415.9488
In Ch I
InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1
Mol Wt
494.4520000000001
Pmi X
275.94650.022
Energy
47.7572.15
Sc 3 C
13
Sc 3 P
6465
Smiles
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C=CC3=CC(=C(C=C3)O)O)O)OC1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)Oc1(O[H])c([H])c([H])c(\C([H])=C([H])/c2c(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c(O[H])c3[H])C(=O)O[H])c([H])c([H])c(O[H])c2O[H])c([H])c1O[H]
Zagreb
182
37 Flag
37
Chi 3 C
2.870632.94447
Chi 3 P
12.660712.8073
Chi V 0
18.5679
Chi V 1
10.415910.4219
Chi V 2
7.641977.67561
C Count
26
Kappa 1
30.5402
Kappa 2
14.4037
Kappa 3
9.029119.31347
Mol Log P
3.342900000000004
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
128.72
Chi 3 Ch
0
Dipole X
10.06236.33679
Dipole Y
-5.920820.41792
Dipole Z
0.613670.91825
Iac Mean
1.48663
In Ch Ikey
YMGFTDKNIWPMGF-UCPJVGPRSA-N
Is Chiral
0
Ob Score
2.9567322.9567322612.957
Suppress
0
Tcm Name
丹蔘;紫丹藤;丹参
Chi V 3 C
0.932370.95219
Chi V 3 P
5.028765.06517
Es Sum D O
23.861
Es Sum T N
0
E Adj Equ
546.571
E Adj Mag
713.16
Hba Count
3
Hbd Count
6
Iac Total
86.2247
Jurs Rasa
0.465170.50668
Jurs Rncg
0.093520.09397
Jurs Rncs
4.450644.48919
Jurs Rpcg
0.208630.21197
Jurs Rpcs
1.20941.33112
Jurs Rpsa
0.493310.53482
Jurs Sasa
718.964755.465
Jurs Tasa
351.421364.289
Jurs Tpsa
354.675404.044
Num Atoms
36
Num Bonds
38
Num Rings
3
Shadow Xy
126.837136.447
Shadow Xz
73.128289.1409
Shadow Yz
36.07349.3685
Shadow Nu
3.783143.91083
Tcm Name2
DAN SHEN;ZI DAN TENG
V Adj Equ
417.351
V Adj Mag
474.842
Mol2 Path
/TCM_database/2003_3d_all/7478.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/salvianolic acid A.mol2
Reference
658, 900, 4628
Chi V 3 Ch
0
Dipole Mag
11.71116.38014
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
67.11967.544
Es Sum Ss O
5.004
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.7593
Kappa 2 Am
11.7283
Kappa 3 Am
7.091127.32882
Num Hdonors
7
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
10.23910.35
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.879-1.234
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.0835.265
Es Sum Dss C
-2.427
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-456.532-540.506
Jurs Dpsa 3
135.387151.338
Jurs Fnsa 1
0.817490.85773
Jurs Fnsa 2
-3.13096-3.26922
Jurs Fnsa 3
-0.17614-0.18763
Jurs Fpsa 1
0.142260.1825
Jurs Fpsa 2
0.193670.25242
Jurs Fpsa 3
0.012170.0127
Jurs Pnsa 1
587.748647.986
Jurs Pnsa 2
-2251.04-2469.78
Jurs Pnsa 3
-126.634-141.741
Jurs Ppsa 1
107.479131.216
Jurs Ppsa 3
8.75329.59641
Jurs Wnsa 1
422.57489.53
Jurs Wnsa 2
-1618.42-1865.83
Jurs Wnsa 3
-107.08-91.0455
Jurs Wpsa 1
81.196794.3397
Jurs Wpsa 3
6.293237.24975
Num Pi Bonds
0
Tcm Name En
Danshen;Taiwan Tournefortia*
Admet Psa 2 D
189.24
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
7
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.268
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.583
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
7
Admet Alog P98
4.209
Admet Ext Ppb
-1.24233-1.5893
Drug Likeness
0.106
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
18
Organic Count
36
Rad Of Gyration
5.147135.36069
Shadow Xyfrac
0.461090.62969
Shadow Xzfrac
0.66450.68385
Shadow Yzfrac
0.631150.70038
Strain Energy
50.2557.85
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
494.121
Molecular Sasa
711.123
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.404222.5783
Shadow Ylength
14.50288.92125
Shadow Zlength
5.393435.77325
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O
Molecular Savol
636.188
Molecule Weight
494.48
Num Atom Classes
36
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.16206
Admet Solubility
-5.141-5.151
Canonical Smiles
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C=CC3=CC(=C(C=C3)O)O)O)O
Herb Alias Names
Salvianolic acid A96574-01-5SALVIANOLIC ACIDDan Phenolic Acid A(R)-3-(3,4-Dihydroxyphenyl)-2-(((E)-3-(2-((E)-3,4-dihydroxystyryl)-3,4-dihydroxyphenyl)acryloyl)oxy)propanoic acid(+)-Salvianolic acid A(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acidSalvianolic-acid-ACHEMBL457077CHEBI:9017
Minimized Energy
-2.514.3
Molecular Weight
494.120
Molecular Volume
369.75376.27
Molecular Weight
494.447494.45
Molecule Formula
C26H22O10C36H30O16
Num Macro Chains
0
Molecular Formula
C26H22O10
Molecular Formula
C14H10O5C26H22O10
Molecular Formula
C26H22O10
Num Rotatable Bonds
8
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
36
Num Explicit Bonds
38
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
9
Molecular Polar Sasa
324.871
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-5.003-5.104
Admet Ext Hepatotoxic
-6.99165
Admet Unknown Alog P98
0
Molecular Surface Area
473.71473.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
184.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.456
Admet Ext Ppb Applicability#Md
14.6284
Fda Maximum Daily Dose (Fdamdd)
0.116
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4307
Admet Ext Ppb Applicability#Mdpvalue
0.0000055e-06
Molecular Fractional Polar Surface Area
0.39
Admet Ext Hepatotoxic Applicability#Md
11.6828
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00964
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000567
Quantitative Estimate Of Drug Likeness（Qed）
0.106