ITCMDBv1
IngredientID 469

2,3-dimethoxyellagic acid

C16H10O8

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
469
Core Entity Id
3714
Source Entity Count
1
Preferred Name
2,3-dimethoxyellagic acid
Name En
Pubchem Id
5316858
Smiles Canonical
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O)O)C(=O)O2)OC
Molecular Formula
C16H10O8
Molecular Weight
330.2480
Inchikey
DMPZOHHHRRENRS-UHFFFAOYSA-N
Inchi
InChI=1S/C16H10O8/c1-21-8-4-6-10-9-5(15(19)24-14(10)12(8)22-2)3-7(17)11(18)13(9)23-16(6)20/h3-4,17-18H,1-2H3
Isomeric Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O)O)C(=O)O2)OC
Cas Id
Ob Score
Mol Logp
1.9188
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.3250
Polar Surface Area
111.5200
Molecular Volume
230.4900
Alogp
2.0350

Names

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

Name
2,3-Dimethoxyellagic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dimethoxyellagic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dimethoxyellagic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dimethoxyellagic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dimethoxyellagic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
13,14-dihydroxy-6,7-dimethoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,14-dihydroxy-6,7-dimethoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Di-O-methylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Di-O-methylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dimethoxyellagicacid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-di-o-methylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-di-o-methylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
52600-48-3
Role
alias
Source
HERB_v2
Preferred
No
Name
52600-48-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dihydroxy-13,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dihydroxy-13,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175201
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175201
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301309848
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301309848
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL940860
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL940860
Role
alias
Source
itcmdb_public
Preferred
No
Name
乌桕木根皮;霸王鞭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU JIU MU GEN PI;BA WANG BIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Tallowtree Bark;Royle Euphorbia Latex
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

13,14-dihydroxy-6,7-dimethoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione2,3-Di-O-methylellagic acid2,3-dimethoxyellagicacid3,4-di-o-methylellagic acid52600-48-36,7-dihydroxy-13,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneCHEBI:175201DTXSID301309848SCHEMBL940860乌桕木根皮;霸王鞭WU JIU MU GEN PI;BA WANG BIANChinese Tallowtree Bark;Royle Euphorbia Latex

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004060
Npass
NPC147923
Tcmid
304696223
Sym Map
SMIT20505
Pub Chem
5316858
Tcmbank
TCMBANKIN022587TCMBANKIN051052
Etcm Ingredient
2,3-Dimethoxyellagic acid
Itcmdb Generated
ITX-INGREDIENT-4D45A5FBBCF5ITX-INGREDIENT-542BE5BA9323ITX-INGREDIENT-7876A395D857

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.63684
Jx
2.08951
Jy
2.22999
Bic
0.70903
Cic
0.94812
Phi
3.154
Sic
0.79321
Log D
1.664
Sc 0
24
Sc 1
27
Sc 2
42
Type
Other ingredients
Alog P
2.035
Chi 0
17.1708
Chi 1
11.4728
Chi 2
10.7843
In Ch I
InChI=1S/C16H10O8/c1-21-8-4-6-10-9-5(15(19)24-14(10)12(8)22-2)3-7(17)11(18)13(9)23-16(6)20/h3-4,17-18H,1-2H3
Mol Wt
330.248
Pmi X
190.323
Energy
38.92
Sc 3 C
12
Sc 3 P
64
Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O)O)C(=O)O2)OC
Zagreb
138
Chi 3 C
1.96885
Chi 3 P
10.1147
Chi V 0
12.4986
Chi V 1
6.8014
Chi V 2
5.13878
Kappa 1
17.4156
Kappa 2
6.31065
Kappa 3
2.48144
Mol Log P
1.9188
Sc 3 Ch
0
Version
v2
Alog P Mr
78.003
Chi 3 Ch
0
Dipole X
1.92762
Dipole Y
-2.41277
Dipole Z
0.00012
Iac Mean
1.52218
In Ch Ikey
DMPZOHHHRRENRS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
乌桕木根皮;霸王鞭
Chi V 3 C
0.68514
Chi V 3 P
3.94038
Es Sum D O
24.593
Es Sum T N
0
E Adj Equ
375.786
E Adj Mag
536.955
Hba Count
6
Hbd Count
2
Iac Total
51.7544
Jurs Rasa
0.46677
Jurs Rncg
0.14343
Jurs Rncs
6.91595
Jurs Rpcg
0.18592
Jurs Rpcs
1.70644
Jurs Rpsa
0.53322
Jurs Sasa
465.692
Jurs Tasa
217.374
Jurs Tpsa
248.319
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
87.1349
Shadow Xz
37.1578
Shadow Yz
28.1322
Shadow Nu
3.90741
Tcm Name2
WU JIU MU GEN PI;BA WANG BIAN
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/2482.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.08822
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
19.753
Es Sum Ss O
20.805
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.0903
Kappa 2 Am
5.01621
Kappa 3 Am
1.86914
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.453
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.767
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.575
Es Sum S Ch3
2.735
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-59.9284
Jurs Dpsa 3
88.3579
Jurs Fnsa 1
0.56434
Jurs Fnsa 2
-1.40895
Jurs Fnsa 3
-0.15357
Jurs Fpsa 1
0.43565
Jurs Fpsa 2
0.6999
Jurs Fpsa 3
0.03616
Jurs Pnsa 1
262.81
Jurs Pnsa 2
-656.134
Jurs Pnsa 3
-71.5151
Jurs Ppsa 1
202.882
Jurs Ppsa 3
16.8428
Jurs Wnsa 1
122.389
Jurs Wnsa 2
-305.556
Jurs Wnsa 3
-33.304
Jurs Wpsa 1
94.4806
Jurs Wpsa 3
7.84356
Num Pi Bonds
0
Tcm Name En
Chinese Tallowtree Bark;Royle Euphorbia Latex
Admet Psa 2 D
111.953
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
2
Es Count Ss O
4
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
8
Num H Donors
2
Admet Alog P98
2.035
Admet Ext Ppb
-1.20989
Drug Likeness
0.325
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
2
Es Count S Ch3
2
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
8
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
19
Organic Count
24
Rad Of Gyration
2.94281
Shadow Xyfrac
0.63346
Shadow Xzfrac
0.82255
Shadow Yzfrac
0.79914
Strain Energy
37.05
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
330.038
Molecular Sasa
472.688
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2858
Shadow Ylength
10.3533
Shadow Zlength
3.40015
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O)O)C(=O)O2)OC
Molecular Savol
424.358
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.06788
Admet Solubility
-3.871
Canonical Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O)O)C(=O)O2)OC
Herb Alias Names
2,3-Di-O-methylellagic acid3,4-di-o-methylellagic acidSCHEMBL940860CHEBI:175201DTXSID30130984852600-48-313,14-dihydroxy-6,7-dimethoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione6,7-dihydroxy-13,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Minimized Energy
1.87
Molecular Weight
330.040
Molecular Volume
230.49
Molecular Weight
330.246
Num Macro Chains
0
Molecular Formula
C16H10O8
Molecular Formula
C16H10O8
Molecular Formula
C16H10O8
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
165.456
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.772
Admet Ext Hepatotoxic
2.07808
Admet Unknown Alog P98
0
Molecular Surface Area
292.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
111.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.35
Admet Ext Ppb Applicability#Md
11.518
Fda Maximum Daily Dose (Fdamdd)
0.526
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4968
Admet Ext Ppb Applicability#Mdpvalue
0.240991
Molecular Fractional Polar Surface Area
0.381
Admet Ext Hepatotoxic Applicability#Md
10.5301
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00098
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.024762
Quantitative Estimate Of Drug Likeness（Qed）
0.325