ITCMDBv1
IngredientID 3729

3,8-dihydroxy-4-methoxy-2-oxo-2h-1-benzo-pyran-5-carboxylicacid

C11H8O7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3729
Core Entity Id
7332
Source Entity Count
1
Preferred Name
3,8-dihydroxy-4-methoxy-2-oxo-2h-1-benzo-pyran-5-carboxylicacid
Name En
Pubchem Id
3083044
Smiles Canonical
COC1=C(C(=O)OC2=C(C=CC(=C21)C(=O)O)O)O
Molecular Formula
C11H8O7
Molecular Weight
252.1780
Inchikey
ZWHGKGZEJKYFFJ-UHFFFAOYSA-N
Inchi
InChI=1S/C11H8O7/c1-17-9-6-4(10(14)15)2-3-5(12)8(6)18-11(16)7(9)13/h2-3,12-13H,1H3,(H,14,15)
Isomeric Smiles
COC1=C(C(=O)OC2=C(C=CC(=C21)C(=O)O)O)O
Cas Id
Ob Score
Mol Logp
0.9110
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.6800
Polar Surface Area
113.2900
Molecular Volume
174.2400
Alogp
0.4370

Names

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

Name
3,8-Dihydroxy-4-methoxy-2-oxo-2H-1-benzopyran-5-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,8-dihydroxy-4-methoxy-2-oxo-2h-1-benzo-pyran-5-carboxylicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,8-dihydroxy-4-methoxy-2-oxo-2h-1-benzo-pyran-5-carboxylicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,8-dihydroxy-4-methoxy-2-oxo-2h-1-benzo-pyran-5-carboxylicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
125124-66-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
125124-66-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-5-carboxylic adid, 3,8-dihydroxy-4-methoxy-2-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-5-carboxylic adid, 3,8-dihydroxy-4-methoxy-2-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Dhmcc
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Dhmcc
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Dihydroxy-4-methoxy-2-oxo-2-H-1-benzopyran-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Dihydroxy-4-methoxy-2-oxo-2-H-1-benzopyran-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-dihydroxy-4-methoxy-2-oxo-2h-1-benzopyran-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,8-dihydroxy-4-methoxy-2-oxochromene-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-dihydroxy-4-methoxy-2-oxochromene-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID4077156
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID4077156
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70154665
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70154665
Role
alias
Source
itcmdb_public
Preferred
No
Name
大丁草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA DING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gerbera
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,8-Dihydroxy-4-methoxy-2-oxo-2H-1-benzopyran-5-carboxylic acid125124-66-52H-1-Benzopyran-5-carboxylic adid, 3,8-dihydroxy-4-methoxy-2-oxo-3,8-Dhmcc3,8-Dihydroxy-4-methoxy-2-oxo-2-H-1-benzopyran-5-carboxylic acid3,8-dihydroxy-4-methoxy-2-oxochromene-5-carboxylic acidDTXCID4077156DTXSID70154665大丁草DA DING CAOGerbera

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007829
Npass
NPC76468
Tcmid
258925993
Pub Chem
3083044
Tcmbank
TCMBANKIN017919TCMBANKIN053047
Etcm Ingredient
3,8-Dihydroxy-4-methoxy-2-oxo-2H-1-benzopyran-5-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-C99E35B69644ITX-INGREDIENT-EDB85EAAB414

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.68354
Jx
2.68489
Jy
2.87661
Bic
0.7932
Cic
0.48638
Phi
3.07361
Sic
0.88335
Log D
-1.741
Sc 0
18
Sc 1
19
Sc 2
28
Alog P
0.437
Chi 0
13.4472
Chi 1
8.46843
Chi 2
7.84791
In Ch I
InChI=1S/C11H8O7/c1-17-9-6-4(10(14)15)2-3-5(12)8(6)18-11(16)7(9)13/h2-3,12-13H,1H3,(H,14,15)
Mol Wt
252.178
Pmi X
154.698
Energy
39.76
Sc 3 C
8
Sc 3 P
39
Smiles
COC1=C(C(=O)OC2=C(C=CC(=C21)C(=O)O)O)O
Zagreb
94
Chi 3 C
1.51654
Chi 3 P
6.71397
Chi V 0
9.12933
Chi V 1
4.76037
Chi V 2
3.4129
Kappa 1
14.41
Kappa 2
5.55102
Kappa 3
2.52465
Mol Log P
0.911
Sc 3 Ch
0
Alog P Mr
58.056
Chi 3 Ch
0
Dipole X
-0.2422
Dipole Y
-0.64532
Dipole Z
-0.00004
Iac Mean
1.55793
In Ch Ikey
ZWHGKGZEJKYFFJ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
大丁草
Chi V 3 C
0.44449
Chi V 3 P
2.40168
Es Sum D O
22.342
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
4
Hbd Count
2
Iac Total
40.5062
Jurs Rasa
0.39017
Jurs Rncg
0.15941
Jurs Rncs
7.44701
Jurs Rpcg
0.24925
Jurs Rpcs
2.46831
Jurs Rpsa
0.60982
Jurs Sasa
383.789
Jurs Tasa
149.746
Jurs Tpsa
234.043
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
67.5341
Shadow Xz
29.5956
Shadow Yz
29.1809
Shadow Nu
3.19176
Tcm Name2
DA DING CAO
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/2424.mol2
Reference
141
Chi V 3 Ch
0
Dipole Mag
0.68926
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
28.052
Es Sum Ss O
9.458
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5542
Kappa 2 Am
4.4069
Kappa 3 Am
1.89217
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.187
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.222
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-3.642
Es Sum S Ch3
1.156
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-150.958
Jurs Dpsa 3
81.7062
Jurs Fnsa 1
0.69666
Jurs Fnsa 2
-1.56525
Jurs Fnsa 3
-0.17949
Jurs Fpsa 1
0.30333
Jurs Fpsa 2
0.39405
Jurs Fpsa 3
0.0334
Jurs Pnsa 1
267.374
Jurs Pnsa 2
-600.724
Jurs Pnsa 3
-68.8845
Jurs Ppsa 1
116.416
Jurs Ppsa 3
12.8217
Jurs Wnsa 1
102.615
Jurs Wnsa 2
-230.551
Jurs Wnsa 3
-26.4371
Jurs Wpsa 1
44.6791
Jurs Wpsa 3
4.92083
Num Pi Bonds
0
Tcm Name En
Gerbera
Admet Psa 2 D
114.908
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
3
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
7
Num H Donors
3
Admet Alog P98
0.437
Admet Ext Ppb
-5.88493
Drug Likeness
0.68
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
Es Count S Ch3
1
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
6
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
18
Rad Of Gyration
2.49643
Shadow Xyfrac
0.58484
Shadow Xzfrac
0.80202
Shadow Yzfrac
0.80658
Strain Energy
26.72
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
252.027
Molecular Sasa
394.101
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8527
Shadow Ylength
10.64
Shadow Zlength
3.4002
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=O)OC2=C(C=CC(=C21)C(=O)O)O)O
Molecular Savol
352.533
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.49382
Admet Solubility
-1.496
Canonical Smiles
COC1=C(C(=O)OC2=C(C=CC(=C21)C(=O)O)O)O
Herb Alias Names
125124-66-53,8-Dhmcc3,8-Dihydroxy-4-methoxy-2-oxo-2-H-1-benzopyran-5-carboxylic acidDTXSID701546652H-1-Benzopyran-5-carboxylic adid, 3,8-dihydroxy-4-methoxy-2-oxo-3,8-dihydroxy-4-methoxy-2-oxochromene-5-carboxylic acidDTXCID4077156
Minimized Energy
13.04
Molecular Weight
252.030
Molecular Volume
174.24
Molecular Weight
252.18 g/mol
Num Macro Chains
0
Molecular Formula
C11H8O7
Molecular Formula
C11H8O7
Molecular Formula
C11H8O7
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
188.896
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.509
Admet Ext Hepatotoxic
-1.182
Admet Unknown Alog P98
0
Molecular Surface Area
233.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
113.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.479
Admet Ext Ppb Applicability#Md
12.2102
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2893
Admet Ext Ppb Applicability#Mdpvalue
0.057742
Molecular Fractional Polar Surface Area
0.485
Admet Ext Hepatotoxic Applicability#Md
10.2523
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000152
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.050529
Quantitative Estimate Of Drug Likeness（Qed）
0.680