ITCMDBv1
IngredientID 33813

Squamatic acid

C19H18O9

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Herb: 11Ingredient: 1Target: 10Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33813
Core Entity Id
40781
Source Entity Count
1
Preferred Name
Squamatic acid
Name En
Pubchem Id
5321482
Smiles Canonical
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O
Molecular Formula
C19H18O9
Molecular Weight
390.3440
Inchikey
WCWYEXBIRSSVGF-UHFFFAOYSA-N
Inchi
InChI=1S/C19H18O9/c1-7-5-10(9(3)15(20)12(7)17(22)23)28-19(26)13-8(2)6-11(27-4)14(16(13)21)18(24)25/h5-6,20-21H,1-4H3,(H,22,23)(H,24,25)
Isomeric Smiles
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O
Cas Id
569-36-8
Ob Score
6.1428
Mol Logp
2.6473
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.4460
Polar Surface Area
150.5900
Molecular Volume
292.5700
Alogp
3.4790

Names

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

Name
Squamatic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Squamatic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Squamatic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Squamatic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Squamatic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Hydroxy-4-methoxy-6-methyl-1,3-benzenedicarboxylicacid1- ester
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3-carboxy-2-hydroxy-4-methoxy-6-methyl-phenyl)carbonyloxy-2-hydroxy-3,6-dimethyl-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3-carboxy-2-hydroxy-4-methoxy-6-methylphenyl)-oxomethoxy]-2-hydroxy-3,6-dimethylbenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
569-36-8
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0JM
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:144231
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:144231
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1730581
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1730581
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1730581
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK8J3847
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268C12
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2268C12
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268C12
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000563108
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000563108
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000563108
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18621791
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18621791
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18621791
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001215956
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR001215956
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001215956
Role
alias
Source
HERB_v2
Preferred
No
Name
Squamatsaure
Role
alias
Source
HERB_v2
Preferred
No
Name
Squamatsaure
Role
alias
Source
TCMBank
Preferred
No
Name
Squamatsaure
Role
alias
Source
itcmdb_public
Preferred
No
Name
squamaticacid
Role
alias
Source
TCMBank
Preferred
No
Name
雪茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUE CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Vermiculate Thamnolia Thallus
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Hydroxy-4-methoxy-6-methyl-1,3-benzenedicarboxylicacid1- ester4-(3-carboxy-2-hydroxy-4-methoxy-6-methyl-phenyl)carbonyloxy-2-hydroxy-3,6-dimethyl-benzoic acid4-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid4-[(3-carboxy-2-hydroxy-4-methoxy-6-methylphenyl)-oxomethoxy]-2-hydroxy-3,6-dimethylbenzoic acid569-36-8AC1NT0JMCHEBI:144231CHEMBL1730581CTK8J3847HMS2268C12MLS000563108SCHEMBL18621791SMR001215956Squamatsauresquamaticacid雪茶XUE CHAVermiculate Thamnolia Thallus

Cross References

Trusted external identifiers retained for this final record.

Cas
569-36-8
Herb
HBIN044656
Npass
NPC133856
Tcmid
2022225259
Tcmsp
MOL009749
Sym Map
SMIT10835SMIT18815
Pub Chem
5321482
Tcmbank
TCMBANKIN021034TCMBANKIN054709
Etcm Ingredient
Squamatic acid
Itcmdb Generated
ITX-INGREDIENT-EE51E775A48DITX-INGREDIENT-9A9397347D94

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.31034
Jx
2.45685
Jy
2.60402
Bic
0.63079
Cic
1.497
Phi
6.19651
Sic
0.6886
Log D
0.534
Sc 0
28
Sc 1
29
Sc 2
43
Alog P
3.479
Chi 0
21.334
Chi 1
13.005
Chi 2
12.3648
In Ch I
InChI=1S/C19H18O9/c1-7-5-10(9(3)15(20)12(7)17(22)23)28-19(26)13-8(2)6-11(27-4)14(16(13)21)18(24)25/h5-6,20-21H,1-4H3,(H,22,23)(H,24,25)
Mol Wt
390.3440000000002
Pmi X
169.203
Cas Id
569-36-8
Energy
44.3
Sc 3 C
13
Sc 3 P
58
Smiles
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O
Zagreb
144
Chi 3 C
2.61779
Chi 3 P
9.99739
Chi V 0
15.4848
Chi V 1
7.93212
Chi V 2
6.03436
Kappa 1
24.2711
Kappa 2
9.87128
Kappa 3
5.02378
Mol Log P
2.647260000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
95.854
Chi 3 Ch
0
Dipole X
4.71979
Dipole Y
0.22302
Dipole Z
0.00046
Iac Mean
1.51707
In Ch Ikey
WCWYEXBIRSSVGF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
6.1427526.1427522556.143
Suppress
1
Tcm Name
雪茶
Chi V 3 C
0.96378
Chi V 3 P
4.21991
Es Sum D O
35.252
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
5
Hbd Count
2
Iac Total
69.7853
Jurs Rasa
0.53536
Jurs Rncg
0.11953
Jurs Rncs
3.94488
Jurs Rpcg
0.18972
Jurs Rpcs
1.87878
Jurs Rpsa
0.46463
Jurs Sasa
565.732
Jurs Tasa
302.874
Jurs Tpsa
262.858
Num Atoms
28
Num Bonds
29
Num Rings
2
Shadow Xy
108.904
Shadow Xz
47.9179
Shadow Yz
26.206
Shadow Nu
4.96111
Tcm Name2
XUE CHA
V Adj Equ
298.392
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/7890.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.72506
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
38.839
Es Sum Ss O
10.137
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.5094
Kappa 2 Am
8.06634
Kappa 3 Am
3.92521
Num Hdonors
4
Num Chains
12
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
2.521
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.604
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-3.922
Es Sum S Ch3
5.441
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-280.248
Jurs Dpsa 3
94.1805
Jurs Fnsa 1
0.74768
Jurs Fnsa 2
-2.24969
Jurs Fnsa 3
-0.1389
Jurs Fpsa 1
0.25231
Jurs Fpsa 2
0.39993
Jurs Fpsa 3
0.02757
Jurs Pnsa 1
422.99
Jurs Pnsa 2
-1272.72
Jurs Pnsa 3
-78.579
Jurs Ppsa 1
142.742
Jurs Ppsa 3
15.6016
Jurs Wnsa 1
239.299
Jurs Wnsa 2
-720.017
Jurs Wnsa 3
-44.4546
Jurs Wpsa 1
80.7536
Jurs Wpsa 3
8.82629
Num Pi Bonds
0
Tcm Name En
Vermiculate Thamnolia Thallus
Admet Psa 2 D
153.024
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
3.479
Admet Ext Ppb
-0.382456
Drug Likeness
0.446
Es Count Aa Ch
2
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
0
Es Count Dss C
3
Es Count S Ch3
4
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
28
Rad Of Gyration
3.88664
Shadow Xyfrac
0.67671
Shadow Xzfrac
0.83529
Shadow Yzfrac
0.80787
Strain Energy
40.45
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
390.095
Molecular Sasa
572.295
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.8701
Shadow Ylength
9.53937
Shadow Zlength
3.40047
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O
Molecular Savol
508.544
Molecule Weight
390.37
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.83584
Admet Solubility
-4.623
Canonical Smiles
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O
Herb Alias Names
4-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acidSquamatsaureMLS000563108CHEMBL1730581SCHEMBL18621791CHEBI:144231HMS2268C12SMR001215956
Minimized Energy
3.85
Molecular Weight
390.100
Molecular Volume
292.57
Molecular Weight
390.34
Num Macro Chains
0
Molecular Formula
C19H18O9
Molecular Formula
C19H18O9
Molecular Formula
C19H18O9
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
10835.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
251.237
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.434
Admet Ext Hepatotoxic
3.29052
Admet Unknown Alog P98
0
Molecular Surface Area
394.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
150.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.438
Admet Ext Ppb Applicability#Md
11.3834
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0479
Admet Ext Ppb Applicability#Mdpvalue
0.297847
Molecular Fractional Polar Surface Area
0.381
Admet Ext Hepatotoxic Applicability#Md
10.4227
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.032937
Quantitative Estimate Of Drug Likeness（Qed）
0.446