ITCMDBv1
IngredientID 191

2,2'-dimethoxy-3,3'-dihydroxy-5,5'-oxygen-6,6'-biphenylformic anhydride

C16H10O8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
191
Core Entity Id
1901
Source Entity Count
1
Preferred Name
2,2'-dimethoxy-3,3'-dihydroxy-5,5'-oxygen-6,6'-biphenylformic anhydride
Name En
Pubchem Id
5316855
Smiles Canonical
COC1=C(C=C2C3=C1C(=O)OC(=O)C4=C3C(=CC(=C4OC)O)O2)O
Molecular Formula
C16H10O8
Molecular Weight
330.2480
Inchikey
XSBHGNOXKXRKGQ-UHFFFAOYSA-N
Inchi
InChI=1S/C16H10O8/c1-21-13-5(17)3-7-9-10-8(23-7)4-6(18)14(22-2)12(10)16(20)24-15(19)11(9)13/h3-4,17-18H,1-2H3
Isomeric Smiles
COC1=C2C3=C(C=C1O)OC4=C3C(=C(C(=C4)O)OC)C(=O)OC2=O
Cas Id
Ob Score
Mol Logp
1.9188
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.5720
Polar Surface Area
115.4300
Molecular Volume
242.1500
Alogp
2.2900

Names

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

Name
2,2'-Dimethoxy-3,3'-Dihydroxy-5,5'-Oxygen-6,6'-Biphenylformic Anhydride
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,2'-Dimethoxy-3,3'-dihydroxy-5,5'-oxygen-6,6'-biphenylformic anhydride
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,2'-dimethoxy-3,3'-dihydroxy-5,5'-oxygen-6,6'-biphenylformic anhydride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2'-dimethoxy-3,3'-dihydroxy-5,5'-oxygen-6,6'-biphenylformic anhydride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2'-dimethoxy-3,3'-dihydroxy-5,5'-oxygen-6,6'-biphenylformic anhydride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2'-dimethoxy-3,3'-dihydroxy-5,5'-oxygen-6,6'-biphenylformicanhydride
Role
alias
Source
TCMBank
Preferred
No
Name
大蓟;大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA JI;DA JI I
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Thistle;Peking Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2,2'-dimethoxy-3,3'-dihydroxy-5,5'-oxygen-6,6'-biphenylformicanhydride大蓟;大戟DA JI;DA JI IJapanese Thistle;Peking Euphorbia

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003698
Npass
NPC125911
Tcmid
304706219
Sym Map
SMIT20469
Pub Chem
5316855
Tcmbank
TCMBANKIN005153TCMBANKIN052913
Etcm Ingredient
2,2'-Dimethoxy-3,3'-dihydroxy-5,5'-oxygen-6,6'-biphenylformic anhydride
Itcmdb Generated
ITX-INGREDIENT-33F5776964D5ITX-INGREDIENT-813EBD1B8D9FITX-INGREDIENT-F3CB450A255A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.66829
Jx
2.23128
Jy
2.37883
Bic
0.70682
Cic
0.91666
Phi
3.07254
Sic
0.80007
Log D
2.29
Sc 0
24
Sc 1
27
Sc 2
42
Type
Other ingredients
Alog P
2.29
Chi 0
17.1708
Chi 1
11.4728
Chi 2
10.8257
In Ch I
InChI=1S/C16H10O8/c1-21-13-5(17)3-7-9-10-8(23-7)4-6(18)14(22-2)12(10)16(20)24-15(19)11(9)13/h3-4,17-18H,1-2H3
Mol Wt
330.248
Pmi X
173.352
Energy
101.23
Sc 3 C
12
Sc 3 P
64
Smiles
COC1=C(C=C2C3=C1C(=O)OC(=O)C4=C3C(=CC(=C4OC)O)O2)O
Zagreb
138
Chi 3 C
1.99275
Chi 3 P
9.82764
Chi V 0
12.4986
Chi V 1
6.8014
Chi V 2
5.13319
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
77.852
Chi 3 Ch
0
Dipole X
-1.97115
Dipole Y
0.44068
Dipole Z
-0.09236
Iac Mean
1.52218
In Ch Ikey
XSBHGNOXKXRKGQ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
大蓟;大戟
Chi V 3 C
0.68234
Chi V 3 P
3.91963
Es Sum D O
24.766
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
0.52476
Jurs Rncg
0.14484
Jurs Rncs
5.46291
Jurs Rpcg
0.19251
Jurs Rpcs
2.0459
Jurs Rpsa
0.47523
Jurs Sasa
462.555
Jurs Tasa
242.734
Jurs Tpsa
219.822
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
86.3935
Shadow Xz
39.1985
Shadow Yz
24.3824
Shadow Nu
3.64812
Tcm Name2
DA JI;DA JI I
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/2481.mol2
Reference
360
Chi V 3 Ch
0
Dipole Mag
2.02191
Es Sum Aa N
0
Es Sum Aa O
5.575
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
20.09
Es Sum Ss O
14.985
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9399
Kappa 2 Am
4.93583
Kappa 3 Am
1.83231
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.515
Es Sum Aa Nh
0
Es Sum Aaa C
0.755
Es Sum Aas C
-1.228
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.004
Es Sum S Ch3
2.541
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
63.9717
Jurs Dpsa 3
79.5362
Jurs Fnsa 1
0.43084
Jurs Fnsa 2
-1.0652
Jurs Fnsa 3
-0.1345
Jurs Fpsa 1
0.56915
Jurs Fpsa 2
0.89839
Jurs Fpsa 3
0.03745
Jurs Pnsa 1
199.292
Jurs Pnsa 2
-492.711
Jurs Pnsa 3
-62.2115
Jurs Ppsa 1
263.264
Jurs Ppsa 3
17.3247
Jurs Wnsa 1
92.1835
Jurs Wnsa 2
-227.906
Jurs Wnsa 3
-28.7763
Jurs Wpsa 1
121.774
Jurs Wpsa 3
8.01364
Num Pi Bonds
0
Tcm Name En
Japanese Thistle;Peking Euphorbia
Admet Psa 2 D
115.577
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
3
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
2.29
Admet Ext Ppb
-1.12142
Drug Likeness
0.572
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
6
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
2.95174
Shadow Xyfrac
0.75251
Shadow Xzfrac
0.79811
Shadow Yzfrac
0.77478
Strain Energy
36.75
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
471.676
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3856
Shadow Ylength
8.57685
Shadow Zlength
3.66916
Admet Bbb Level
4
Isomeric Smiles
COC1=C2C3=C(C=C1O)OC4=C3C(=C(C(=C4)O)OC)C(=O)OC2=O
Molecular Savol
424.133
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.76908
Admet Solubility
-4.184
Canonical Smiles
COC1=C2C3=C(C=C1O)OC4=C3C(=C(C(=C4)O)OC)C(=O)OC2=O
Minimized Energy
64.48
Molecular Weight
330.040
Molecular Volume
242.15
Molecular Weight
330.246
Num Macro Chains
0
Molecular Formula
C16H10O8
Molecular Formula
C16H10O8
Molecular Formula
C16H10O8
Num Rotatable Bonds
2
Num Aromatic Bonds
15
Num Aromatic Rings
3
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
176.164
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.427
Admet Ext Hepatotoxic
2.09718
Admet Unknown Alog P98
0
Molecular Surface Area
297.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
115.43
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.373
Admet Ext Ppb Applicability#Md
12.9745
Fda Maximum Daily Dose (Fdamdd)
0.260
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.369
Admet Ext Ppb Applicability#Mdpvalue
0.006119
Molecular Fractional Polar Surface Area
0.388
Admet Ext Hepatotoxic Applicability#Md
11.7108
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000509
Quantitative Estimate Of Drug Likeness（Qed）
0.572