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Herb: 3Ingredient: 1Target: 22Links: 27
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 163
- Core Entity Id
- 1603
- Source Entity Count
- 1
- Preferred Name
- 2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-chromone
- Name En
- Pubchem Id
- 5320471
- Smiles Canonical
- C1=CC(=C(C(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Molecular Formula
- C15H10O7
- Molecular Weight
- 302.2380
- Inchikey
- NULZZCUABWZIRV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,16-19,21H
- Isomeric Smiles
- C1=CC(=C(C(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Cas Id
- 92519-95-4
- Ob Score
- 16.4399
- Mol Logp
- 1.9880
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4640
- Polar Surface Area
- 127.4500
- Molecular Volume
- 206.8200
- Alogp
- 1.6300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(2,6-Dihydroxyphenyl)-3,5,7-Trihydroxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7,2',6'-Pentahydroxy flavonol
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7,2',6'-pentahydroxy flavone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,2',6'-Tetrahydroxyflavonol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,2',6'-Tetrahydroxyflavonol
Role
alias
Source
HERB_v2
Preferred
No
Name
92519-95-4
Role
alias
Source
HERB_v2
Preferred
No
Name
92519-95-4
Role
alias
Source
TCMBank
Preferred
No
Name
92519-95-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL430423
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL430423
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID40161523
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40161523
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20239032
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20239032
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8816390
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8816390
Role
alias
Source
itcmdb_public
Preferred
No
Name
Viscidulin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Viscidulin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
滇黄芩;黄苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAN HUANG QIN;HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-4-chromenone2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one3,5,7,2',6'-Pentahydroxy flavonol3,5,7,2',6'-pentahydroxy flavone4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-5,7,2',6'-Tetrahydroxyflavonol92519-95-4CHEMBL430423DTXCID40161523DTXSID20239032SCHEMBL8816390Viscidulin I滇黄芩;黄苓DIAN HUANG QIN;HUANG QINYunnan Skullcap
Cross References
Trusted external identifiers retained for this final record.
Cas
92519-95-4
Herb
HBIN003669HBIN007565
Tcmid
16835
Tcmsp
MOL002916
Sym Map
SMIT05075SMIT17132
Pub Chem
5320471
Tcmbank
TCMBANKIN058104TCMBANKIN056902
Etcm Ingredient
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-chromone
Itcmdb Generated
ITX-INGREDIENT-EDAC091F860CITX-INGREDIENT-FF17932DEC78
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.44286
Jx
2.14903
Jy
2.26719
Bic
0.68857
Cic
1.01657
Phi
3.37727
Sic
0.77204
Log D
0.296
Sc 0
22
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
1.63
Chi 0
16.0161
Chi 1
10.3968
Chi 2
9.9719
In Ch I
InChI=1S/C15H10O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,16-19,21H
Mol Wt
302.2379999999999
Pmi X
144.375
Cas Id
92519-95-4
Energy
41.73
Sc 3 C
10
Sc 3 P
50
Smiles
C1=CC(=C(C(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Zagreb
120
Chi 3 C
1.90565
Chi 3 P
8.49484
Chi V 0
10.9393
Chi V 1
6.12912
Chi V 2
4.61821
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.03999
Mol Log P
1.988
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.428
Chi 3 Ch
0
Dipole X
-0.53196
Dipole Y
0.09969
Dipole Z
-0.00024
Iac Mean
1.51643
In Ch Ikey
NULZZCUABWZIRV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.43993116.4399313616.44
Suppress
0
Tcm Name
滇黄芩;黄苓
Chi V 3 C
0.61007
Chi V 3 P
3.18288
Es Sum D O
12.162
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
2
Hbd Count
5
Iac Total
48.5259
Jurs Rasa
0.48263
Jurs Rncg
0.14381
Jurs Rncs
7.51982
Jurs Rpcg
0.20506
Jurs Rpcs
1.48582
Jurs Rpsa
0.51736
Jurs Sasa
439.384
Jurs Tasa
212.06
Jurs Tpsa
227.324
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
80.4256
Shadow Xz
35.8749
Shadow Yz
23.0997
Shadow Nu
3.7462
Tcm Name2
DIAN HUANG QIN;HUANG QIN
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6701.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
0.54121
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
48.765
Es Sum Ss O
5.292
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5432
Kappa 2 Am
5.1089
Kappa 3 Am
2.27243
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.824
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.559
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.32
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-300.748
Jurs Dpsa 3
88.2252
Jurs Fnsa 1
0.84223
Jurs Fnsa 2
-2.11253
Jurs Fnsa 3
-0.18335
Jurs Fpsa 1
0.15776
Jurs Fpsa 2
0.17172
Jurs Fpsa 3
0.01744
Jurs Pnsa 1
370.066
Jurs Pnsa 2
-928.209
Jurs Pnsa 3
-80.558
Jurs Ppsa 1
69.318
Jurs Ppsa 3
7.66716
Jurs Wnsa 1
162.601
Jurs Wnsa 2
-407.84
Jurs Wnsa 3
-35.3959
Jurs Wpsa 1
30.4572
Jurs Wpsa 3
3.36882
Num Pi Bonds
0
Tcm Name En
Yunnan Skullcap
Admet Psa 2 D
130.308
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
5
Es Count Ss O
1
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
5
Admet Alog P98
1.63
Admet Ext Ppb
-5.42265
Drug Likeness
0.464
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
0
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
10
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.17354
Shadow Xyfrac
0.73224
Shadow Xzfrac
0.82812
Shadow Yzfrac
0.78787
Strain Energy
33.58
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
302.043
Molecular Sasa
450.43
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7392
Shadow Ylength
8.62174
Shadow Zlength
3.40056
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecular Savol
404.148
Molecule Weight
302.25
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.00099
Admet Solubility
-2.614
Canonical Smiles
C1=CC(=C(C(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Herb Alias Names
Viscidulin I92519-95-42-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-DTXSID202390325,7,2',6'-TetrahydroxyflavonolViscidulinICHEMBL430423SCHEMBL8816390DTXCID40161523
Minimized Energy
8.15
Molecular Weight
302.040
Molecular Volume
206.82
Molecular Weight
302.24 g/mol
Num Macro Chains
0
Molecular Formula
C15H10O7
Molecular Formula
C15H10O7
Molecular Formula
C15H10O7
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
227.029
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.548
Admet Ext Hepatotoxic
2.24711
Admet Unknown Alog P98
0
Molecular Surface Area
269.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
127.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.504
Admet Ext Ppb Applicability#Md
10.3059
Fda Maximum Daily Dose (Fdamdd)
0.149
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.8026
Admet Ext Ppb Applicability#Mdpvalue
0.813525
Molecular Fractional Polar Surface Area
0.473
Admet Ext Hepatotoxic Applicability#Md
9.13916
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.031719
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.388131
Quantitative Estimate Of Drug Likeness（Qed）
0.464