ITCMDBv1
IngredientID 3143

3,7,8-tri-o-methylellagic acid

C17H12O8

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Herb: 10Ingredient: 1Target: 12Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3143
Core Entity Id
6681
Source Entity Count
1
Preferred Name
3,7,8-tri-o-methylellagic acid
Name En
Pubchem Id
11674590
Smiles Canonical
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC
Molecular Formula
C17H12O8
Molecular Weight
344.2750
Inchikey
LXEQIOGTMDLLEC-UHFFFAOYSA-N
Inchi
InChI=1S/C17H12O8/c1-21-8-4-6-10-11-7(16(19)24-14(10)12(8)18)5-9(22-2)13(23-3)15(11)25-17(6)20/h4-5,18H,1-3H3
Isomeric Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC
Cas Id
Ob Score
22.8076
Mol Logp
2.2218
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.4450
Polar Surface Area
100.5200
Molecular Volume
247.3000
Alogp
2.2610

Names

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

Name
3,3',4'-Tri-O-Methylellagic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,7,8-Tri-O-Methylellagic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,3',4'-tri-o-methylellagic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3',4-Tri-O-Methylellagic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,3',4-tri-O-methylellagic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3',4-tri-o-methylellagic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3′,4′-tri-O-methyl ellagic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,7,8-Tri-O-Methylellagic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,7,8-Tri-O-methylellagic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,7,8-tri-o-methylellagic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,7,8-tri-o-methylellagic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
紫薇根;喜树;石榴种子;地榆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI WEI GEN;XI SHU;SHI LIU ZHONG ZI;DI YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Crapemyrtle Root;Common Camptotheac;Pomelo;Garden Burnet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2-hydroxy-3,7,8-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
124590-38-1
Role
alias
Source
TCMBank
Preferred
No
Name
1617-49-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1617-49-8
Role
alias
Source
TCMBank
Preferred
No
Name
1617-49-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,8-Tri-O-methylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,8-Tri-O-methylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3', 4-tri-o-methylellagic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,3',4-O-Trimethylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4-O-Trimethylellagic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,3',4-O-Trimethylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3a(2),4a(2)-Tri-O-methylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3a(2),4a(2)-Tri-O-methylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,3'-Tri-O-methylellagic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,3'-Tri-O-methylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,3'-Tri-O-methylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,8-Tri-O-methylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,8-Tri-O-methylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5145-53-9
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7,13,14-trimethoxy-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
6-hydroxy-7,13,14-trimethoxy-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
BDBM50428426
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50428426
Role
alias
Source
HERB_v2
Preferred
No
Name
C10836
Role
alias
Source
HERB_v2
Preferred
No
Name
C10836
Role
alias
Source
TCMBank
Preferred
No
Name
C10836
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:1368
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:1368
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2334354
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2334354
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL451476
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL451476
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401301904
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401301904
Role
alias
Source
itcmdb_public
Preferred
No
Name
ELLAGIC ACID, 3,3',4-TRI-O-METHYL
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 333299
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 333299
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC333299
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,3',4'-Tri-O-Methylellagic Acid3,3',4-Tri-O-Methylellagic Acid3,3′,4′-tri-O-methyl ellagic acid紫薇根;喜树;石榴种子;地榆ZI WEI GEN;XI SHU;SHI LIU ZHONG ZI;DI YUCommon Crapemyrtle Root;Common Camptotheac;Pomelo;Garden Burnet(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2-hydroxy-3,7,8-trimethoxy-124590-38-11617-49-82,3,8-Tri-O-methylellagic acid3,3', 4-tri-o-methylellagic acid3,3',4-O-Trimethylellagic acid3,3a(2),4a(2)-Tri-O-methylellagic acid3,4,3'-Tri-O-methylellagic acid5145-53-96-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneBDBM50428426C10836CHEBI:1368CHEMBL2334354CHEMBL451476DTXSID401301904ELLAGIC ACID, 3,3',4-TRI-O-METHYLNSC 333299NSC333299

Cross References

Trusted external identifiers retained for this final record.

Cas
124590-38-1
Herb
HBIN007133HBIN007134HBIN007135HBIN007766
Npass
NPC267627NPC37502
Tcmid
21939235853214234713415184257042629
Tcmsp
MOL005857MOL005858
Sym Map
SMIT00348SMIT02525SMIT07556SMIT20944
Tcm Id
8394
Pub Chem
116745905281860
Tcmbank
TCMBANKIN008445TCMBANKIN012578TCMBANKIN016405TCMBANKIN028883TCMBANKIN050903
Etcm Ingredient
3,3',4-tri-O-methylellagic acid
Itcmdb Generated
ITX-INGREDIENT-0222B9CC2C08ITX-INGREDIENT-1C7E0268288EITX-INGREDIENT-5B0B3F58ECA9

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.46346
Jx
2.07491
Jy
2.22024
Bic
0.66992
Cic
1.18039
Phi
3.54603
Sic
0.74581
Log D
2.024
Sc 0
25
Sc 1
28
Sc 2
43
Type
Other ingredients
Alog P
2.261
Chi 0
17.8779
Chi 1
12.0108
Chi 2
10.9973
In Ch I
InChI=1S/C17H12O8/c1-21-8-4-6-10-11-7(16(19)24-14(10)12(8)18)5-9(22-2)13(23-3)15(11)25-17(6)20/h4-5,18H,1-3H3InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3
Mol Wt
344.275
Pmi X
199.309
Energy
52.17
Sc 3 C
12
Sc 3 P
66
Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OCCOC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)OC)C(=O)O2)Oc1(O[H])c([H])c2c(c(c(c([H])c(OC([H])([H])[H])c3OC([H])([H])[H])C(=O)O4)c3OC2=O)c4c1OC([H])([H])[H]
Zagreb
142
Chi 3 C
1.91249
Chi 3 P
10.294
Chi V 0
13.4597
Chi V 1
7.19016
Chi V 2
5.32342
Kappa 1
18.3673
Kappa 2
6.86641
Kappa 3
2.66666
Mol Log P
2.2218
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
82.772
Chi 3 Ch
0
Dipole X
-1.58644
Dipole Y
0.40603
Dipole Z
0.00034
Iac Mean
1.52009
In Ch Ikey
LXEQIOGTMDLLEC-UHFFFAOYSA-NNDXSDWFOYZXARW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.8076216522.80762222.80837.54237.54222437.54222429
Suppress
01
Tcm Name
紫薇根;喜树;石榴种子;地榆
Admet Bbb
-1.039
Chi V 3 C
0.68027
Chi V 3 P
4.12568
Es Sum D O
24.894
Es Sum T N
0
E Adj Equ
391.21
E Adj Mag
552.659
Hba Count
7
Hbd Count
1
Iac Total
56.2434
Jurs Rasa
0.56886
Jurs Rncg
0.14413
Jurs Rncs
5.71411
Jurs Rpcg
0.18078
Jurs Rpcs
1.74655
Jurs Rpsa
0.43113
Jurs Sasa
492.087
Jurs Tasa
279.929
Jurs Tpsa
212.158
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
91.9625
Shadow Xz
39.1711
Shadow Yz
28.228
Shadow Nu
4.08127
Tcm Name2
ZI WEI GEN;XI SHU;SHI LIU ZHONG ZI;DI YU
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/8612.mol2
Reference
6, 658, 4097, 4792, 5501
Chi V 3 Ch
0
Dipole Mag
1.63757
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
10.065
Es Sum Ss O
26.326
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.0326
Kappa 2 Am
5.52941
Kappa 3 Am
2.03704
Num Hdonors
1
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
2.66
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.866
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.422
Es Sum S Ch3
4.108
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
40.2369
Jurs Dpsa 3
78.0808
Jurs Fnsa 1
0.45911
Jurs Fnsa 2
-1.14067
Jurs Fnsa 3
-0.11857
Jurs Fpsa 1
0.54088
Jurs Fpsa 2
0.89368
Jurs Fpsa 3
0.0401
Jurs Pnsa 1
225.925
Jurs Pnsa 2
-561.305
Jurs Pnsa 3
-58.3447
Jurs Ppsa 1
266.162
Jurs Ppsa 3
19.7361
Jurs Wnsa 1
111.175
Jurs Wnsa 2
-276.211
Jurs Wnsa 3
-28.7106
Jurs Wpsa 1
130.975
Jurs Wpsa 3
9.71189
Num Pi Bonds
0
Tcm Name En
Common Crapemyrtle Root;Common Camptotheac;Pomelo;Garden Burnet
Admet Psa 2 D
100.067
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
1
Es Count Ss O
5
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
1
Admet Alog P98
2.261
Admet Ext Ppb
0.497483
Drug Likeness
0.445
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
3
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
12
Num Ring Bonds
19
Organic Count
25
Rad Of Gyration
3.09988
Shadow Xyfrac
0.63791
Shadow Xzfrac
0.83015
Shadow Yzfrac
0.79914
Strain Energy
45.78
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
344.053
Molecular Sasa
499.239
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8772
Shadow Ylength
10.3884
Shadow Zlength
3.4002
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OCCOC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)OC)C(=O)O2)O
Molecular Savol
446.044
Molecule Weight
344.29346.31
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.17137
Admet Solubility
-4.079
Canonical Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OCCOC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)OC)C(=O)O2)O
Herb Alias Names
1617-49-82,3,8-Tri-O-methylellagic acid3,7,8-Tri-O-methylellagic acidNSC 333299CHEBI:1368CHEMBL4514763,3',4-O-Trimethylellagic acid3,4,3'-Tri-O-methylellagic acid6-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneC10836
Minimized Energy
6.39
Molecular Weight
346.070
Molecular Volume
247.3
Molecular Weight
344.27344.272346.31
Molecule Formula
C17H12O8
Num Macro Chains
0
Molecular Formula
C17H14O8
Molecular Formula
C17H12O8
Molecular Formula
C17H12O8
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
348.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
135.985
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.311
Admet Ext Hepatotoxic
1.91793
Admet Unknown Alog P98
0
Molecular Surface Area
316.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
100.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.272
Admet Ext Ppb Applicability#Md
11.4764
Fda Maximum Daily Dose (Fdamdd)
0.747
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6551
Admet Ext Ppb Applicability#Mdpvalue
0.257873
Molecular Fractional Polar Surface Area
0.317
Admet Ext Hepatotoxic Applicability#Md
10.7197
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000682
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014542
Quantitative Estimate Of Drug Likeness（Qed）
0.662