ITCMDBv1
IngredientID 32403

Salvianolic acid g

C18H12O7

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Herb: 5Ingredient: 1Target: 6Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32403
Core Entity Id
39209
Source Entity Count
1
Preferred Name
Salvianolic acid g
Name En
Pubchem Id
11530200
Smiles Canonical
C1C(C(=O)C2=CC3=C(C(=C(C=C3)O)O)OC4=C(C=CC1=C24)O)C(=O)O
Molecular Formula
C18H12O7
Molecular Weight
340.2870
Inchikey
AMPDZVASNOBSQZ-UHFFFAOYSA-N
Inchi
InChI=1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24)
Isomeric Smiles
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)CC(=O)O)O)O
Cas Id
142998-47-8
Ob Score
1.5739
Mol Logp
1.3884
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.2080
Polar Surface Area
124.2900
Molecular Volume
246.9500
Alogp
2.3710

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Salvianolic Acid G
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Salvianolic Acid D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Salvianolic Acid G
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Salvianolic acid D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Salvianolic acid G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Salvianolic acid d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Salvianolic acid d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Salvianolic acid g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Salvianolic acid g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
salvianolic acid D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
salvianolic acid G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
丹蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Danshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R,E)-2-((3-(2-(carboxymethyl)-3,4-dihydroxyphenyl)acryloyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R,E)-2-((3-(2-(carboxymethyl)-3,4-dihydroxyphenyl)acryloyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
136112-79-3
Role
alias
Source
HERB_v2
Preferred
No
Name
136112-79-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
142998-47-8
Role
alias
Source
HERB_v2
Preferred
No
Name
142998-47-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
28R85321EY
Role
alias
Source
HERB_v2
Preferred
No
Name
28R85321EY
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,17-Trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,17-trihydroxy-11-oxo-2-oxatetracyclo(8.7.1.03,8.014,18)octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanoic acid, alpha-(((2E)-3-(2-(carboxymethyl)-3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4-dihydroxy-, (alphaR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanoic acid, alpha-(((2E)-3-(2-(carboxymethyl)-3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4-dihydroxy-, (alphaR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191549
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191549
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601315858
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601315858
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14130595
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14130595
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salvianolate D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salvianolate D
Role
alias
Source
HERB_v2
Preferred
No
Name
SalvianolicacidD
Role
alias
Source
itcmdb_public
Preferred
No
Name
SalvianolicacidD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-28R85321EY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-28R85321EY
Role
alias
Source
HERB_v2
Preferred
No
Name
salvianolicacid d
Role
alias
Source
TCMBank
Preferred
No
Name
salvianolicacid g
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Salvianolic Acid D丹蔘DAN SHENDanshen(2R)-2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid(R,E)-2-((3-(2-(carboxymethyl)-3,4-dihydroxyphenyl)acryloyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid136112-79-3142998-47-828R85321EY4,5,17-Trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12-carboxylic acid4,5,17-trihydroxy-11-oxo-2-oxatetracyclo(8.7.1.03,8.014,18)octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12-carboxylic acidBenzenepropanoic acid, alpha-(((2E)-3-(2-(carboxymethyl)-3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4-dihydroxy-, (alphaR)-CHEBI:191549DTXSID601315858SCHEMBL14130595Salvianolate DSalvianolicacidDUNII-28R85321EYsalvianolicacid dsalvianolicacid g

Cross References

Trusted external identifiers retained for this final record.

Cas
142998-47-8
Herb
HBIN042903HBIN042906
Npass
NPC190313NPC327537
Tcmid
191891919226423
Tcmsp
MOL007138MOL007141
Sym Map
SMIT00972SMIT00974
Tcm Id
1286
Pub Chem
11530200116831607306075675412558
Tcmbank
TCMBANKIN044647TCMBANKIN045193
Etcm Ingredient
salvianolic acid Dsalvianolic acid G
Itcmdb Generated
ITX-INGREDIENT-25E34C3B88C7ITX-INGREDIENT-5400CDDC9913

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.67293.76385
Jx
2.000332.07608
Jy
2.085172.19458
Bic
0.685550.7225
Cic
0.879991.23398
Phi
3.427637.80295
Sic
0.748510.8105
Log D
-0.5680.401
Sc 0
2530
Sc 1
2831
Sc 2
43
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.3712.442
Chi 0
17.877922.4219
Chi 1
11.879914.0783
Chi 2
11.531513.2589
In Ch I
InChI=1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24)InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+/t16-/m1/s1
Mol Wt
340.2870000000001418.3540000000001
Pmi X
197.387208.204
Cas Id
142998-47-8
Energy
45.8958.78
Sc 3 C
1112
Sc 3 P
5162
Zagreb
142148
37 Flag
37
Chi 3 C
2.178412.60335
Chi 3 P
10.32929.93582
Chi V 0
12.684815.3493
Chi V 1
7.448798.46082
Chi V 2
5.918856.19588
C Count
1820
Kappa 1
18.367326.2539
Kappa 2
12.29646.86641
Kappa 3
3.021858.1384
Mol Log P
1.38842.275700000000002
N Count
0
O Count
107
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.18585.884
Chi 3 Ch
0
Dipole X
-0.10609-2.23275
Dipole Y
2.027367.46962
Dipole Z
-0.04265-0.454
Iac Mean
1.487021.52836
In Ch Ikey
AMPDZVASNOBSQZ-UHFFFAOYSA-NKFCMFABBVSIHTB-WUTVXBCWSA-N
Is Chiral
0
Ob Score
1.5739466231.5739471.57445.5648557845.56485645.565
Suppress
0
Tcm Name
丹蔘
Chi V 3 C
0.787820.82081
Chi V 3 P
4.019434.44123
Es Sum D O
24.10834.375
Es Sum T N
0
E Adj Equ
391.21417.81
E Adj Mag
552.659
Hba Count
34
Hbd Count
34
Iac Total
55.020173.3617
Jurs Rasa
0.406490.48157
Jurs Rncg
0.102780.14252
Jurs Rncs
4.713725.7112
Jurs Rpcg
0.193890.22443
Jurs Rpcs
1.21761.84301
Jurs Rpsa
0.518420.5935
Jurs Sasa
477.965633.375
Jurs Tasa
230.174257.467
Jurs Tpsa
247.791375.908
Num Atoms
2530
Num Bonds
2831
Num Rings
24
Shadow Xy
112.62690.3371
Shadow Xz
43.832767.9235
Shadow Yz
29.202634.0565
Shadow Nu
3.541273.74904
Tcm Name2
DAN SHEN
V Adj Equ
271.958325.587
V Adj Mag
325.212369.16
Mol2 Path
/TCM_database/2007_3d_all/19204.mol2/TCM_database/2007_3d_all/19207.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
2.080287.79629
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
39.25356.319
Es Sum Ss O
4.8855.623
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.824923.1915
Kappa 2 Am
10.09375.41493
Kappa 3 Am
2.261516.4636
Num Hdonors
46
Num Chains
106
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
23
Num Rings7
01
Num Rings8
0
Es Count D O
23
Es Count T N
0
Es Sum Aa Ch
5.5386.012
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.26-1.763
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.4031.964
Es Sum Dss C
-1.746-3.784
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
-325.321-375.425
Jurs Dpsa 3
133.10693.1546
Jurs Fnsa 1
0.796360.84031
Jurs Fnsa 2
-2.11176-2.77515
Jurs Fnsa 3
-0.17639-0.19155
Jurs Fpsa 1
0.159680.20363
Jurs Fpsa 2
0.191770.30305
Jurs Fpsa 3
0.018510.0186
Jurs Pnsa 1
401.643504.4
Jurs Pnsa 2
-1009.35-1757.7
Jurs Pnsa 3
-121.322-84.3059
Jurs Ppsa 1
128.97576.3223
Jurs Ppsa 3
11.78428.84869
Jurs Wnsa 1
191.971319.474
Jurs Wnsa 2
-1113.29-482.432
Jurs Wnsa 3
-40.2953-76.8423
Jurs Wpsa 1
36.479481.6895
Jurs Wpsa 3
4.229367.46383
Num Pi Bonds
0
Tcm Name En
Danshen
Admet Psa 2 D
126.793185.725
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
46
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.023-0.913
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.234-1.6
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
107
Num H Donors
46
Admet Alog P98
2.3712.442
Admet Ext Ppb
-0.552477-1.96857
Drug Likeness
0.2080.464
Es Count Aa Ch
45
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
78
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
12
Es Count Dss C
3
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
68
Num Fragments
1
Num Hydrogens
1218
Num Ring Bonds
1221
Organic Count
2530
Rad Of Gyration
3.387495.10607
Shadow Xyfrac
0.574340.64942
Shadow Xzfrac
0.655810.74103
Shadow Yzfrac
0.651110.74344
Strain Energy
35.4644.73
Es Count Ss Ch2
12
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
340.058418.09
Molecular Sasa
488.896609.924
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.473119.7051
Shadow Ylength
9.611139.95145
Shadow Zlength
4.086965.25603
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)CC(=O)O)O)OC1C(C(=O)C2=CC3=C(C(=C(C=C3)O)O)OC4=C(C=CC1=C24)O)C(=O)O
Molecular Savol
439.099544.661
Molecule Weight
340.3418.38
Num Atom Classes
2530
Num Bridge Bonds
0
Num H Acceptors
107
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.86463-5.38153
Admet Solubility
-3.684-3.821
Canonical Smiles
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)CC(=O)O)O)OC1C(C(=O)C2=CC3=C(C(=C(C=C3)O)O)OC4=C(C=CC1=C24)O)C(=O)O
Herb Alias Names
142998-47-8UNII-28R85321EY28R85321EY(R,E)-2-((3-(2-(carboxymethyl)-3,4-dihydroxyphenyl)acryloyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid(2R)-2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acidBenzenepropanoic acid, alpha-(((2E)-3-(2-(carboxymethyl)-3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4-dihydroxy-, (alphaR)-BENZENEPROPANOIC ACID, .ALPHA.-(((2E)-3-(2-(CARBOXYMETHYL)-3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4-DIHYDROXY-, (.ALPHA.R)-SalvianolicacidDSalvianolate D
Minimized Energy
1.1623.32
Molecular Weight
340.060418.090
Molecular Volume
246.95306.98
Molecular Weight
418.3 g/mol418.351
Molecule Formula
C18H12O7C20H18O10
Num Macro Chains
0
Molecular Formula
C18H12O7C20H18O10
Molecular Formula
C18H12O7C20H18O10
Num Rotatable Bonds
18
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
2530
Num Explicit Bonds
2831
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
12
Num Rotatable Bonds
19
Molecular Polar Sasa
218.367316.209
Num Bridge Head Atoms
0
Num Chain Assemblies
56
Num Meso Stereo Atoms
0
Molecular Solubility
-2.507-3.278
Admet Ext Hepatotoxic
-1.64384-4.76213
Admet Unknown Alog P98
0
Molecular Surface Area
296.99401.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
46
Num Pseudo Stereo Atoms
0
Admet Absorption Level
13
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
107
Molecular Polar Surface Area
124.29181.82
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.4460.518
Admet Ext Ppb Applicability#Md
13.58999.26
Fda Maximum Daily Dose (Fdamdd)
0.0270.905
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
10.903812.3238
Admet Ext Ppb Applicability#Mdpvalue
0.0006120.990514
Molecular Fractional Polar Surface Area
0.4180.453
Admet Ext Hepatotoxic Applicability#Md
11.15318.28782
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0014470.026422
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0037660.793656
Quantitative Estimate Of Drug Likeness（Qed）
0.2600.464