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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36515
- Core Entity Id
- 43780
- Source Entity Count
- 1
- Preferred Name
- Ganhuangenin
- Name En
- Pubchem Id
- 5271991
- Smiles Canonical
- COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
- Molecular Formula
- C17H14O8
- Molecular Weight
- 346.2910
- Inchikey
- CPFJPTACQDZPLS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O8/c1-23-15-8(19)4-3-7(18)14(15)12-6-10(21)13-9(20)5-11(22)16(24-2)17(13)25-12/h3-6,18-20,22H,1-2H3
- Isomeric Smiles
- COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
- Cas Id
- 92519-91-0
- Ob Score
- 1.3390
- Mol Logp
- 2.2996
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5320
- Polar Surface Area
- 125.6800
- Molecular Volume
- 254.8400
- Alogp
- 2.1350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ganhuangenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ganhuangenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ganhuangenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ganhuangenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ganhuangenin;Viscidulin III;5,7,2',5'-tetrahydroxy-8,6'-dimethoxy flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Viscidulin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Viscidulin Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Viscidulin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Viscidulin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',5,5',7-Tetrahydroxy-6',8-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',5,5',7-Tetrahydroxy-6',8-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',5,5',7-Tetrahydroxy-6',8-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,6-dihydroxy-2-methoxy-phenyl)-5,7-dihydroxy-8-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,6-dihydroxy-2-methoxy-phenyl)-5,7-dihydroxy-8-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,2',5'-Tetrahydroxy-8,6'-dimethoxy flavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,3',6'-Tetrahydroxy-8,2'-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,3',6'-Tetrahydroxy-8,2'-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,3',6'-Tetrahydroxy-8,2'-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
92519-91-0
Role
alias
Source
HERB_v2
Preferred
No
Name
92519-91-0
Role
alias
Source
TCMBank
Preferred
No
Name
92519-91-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS211317
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL465771
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465771
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60239031
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60239031
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganhuangenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganhuangenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST077153
Role
alias
Source
TCMBank
Preferred
No
Name
Sb 1
Role
alias
Source
TCMBank
Preferred
No
Name
Viscidulin III
Role
alias
Source
HERB_v2
Preferred
No
Name
ViscidulinIII
Role
alias
Source
itcmdb_public
Preferred
No
Name
毡帽黄芩;黏毛黄芩;黄苓;甘肃黄芩;川黄芩; 传黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHAN MAO HUANG QIN;HUANG QIN;GAN SU HUANG QIN;CHUAN HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Viscidhair Skullcap;Baikal Skullcap;Rehder Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ganhuangenin;Viscidulin III;5,7,2',5'-tetrahydroxy-8,6'-dimethoxy flavoneViscidulin III2',5,5',7-Tetrahydroxy-6',8-dimethoxyflavone2-(3,6-dihydroxy-2-methoxy-phenyl)-5,7-dihydroxy-8-methoxy-chromen-4-one2-(3,6-dihydroxy-2-methoxy-phenyl)-5,7-dihydroxy-8-methoxy-chromone2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxy-4-chromenone2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one4H-1-Benzopyran-4-one, 2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxy-5,7,2',5'-Tetrahydroxy-8,6'-dimethoxy flavone5,7,3',6'-Tetrahydroxy-8,2'-dimethoxyflavone92519-91-0AIDS211317CHEMBL465771DTXSID60239031ST077153Sb 1ViscidulinIII毡帽黄芩;黏毛黄芩;黄苓;甘肃黄芩;川黄芩; 传黄芩ZHAN MAO HUANG QIN;HUANG QIN;GAN SU HUANG QIN;CHUAN HUANG QINViscidhair Skullcap;Baikal Skullcap;Rehder Skullcap
Cross References
Trusted external identifiers retained for this final record.
Cas
92519-91-0
Herb
HBIN011164HBIN027199HBIN048012
Npass
NPC142540
Tcmid
21078
Tcmsp
MOL002918MOL002919
Sym Map
SMIT05076SMIT05077
Pub Chem
5271991
Tcmbank
TCMBANKIN061643TCMBANKIN054426
Etcm Ingredient
Viscidulin III
Itcmdb Generated
ITX-INGREDIENT-2104C69DDDCEITX-INGREDIENT-4F427C5F77E5ITX-INGREDIENT-70C611147E22
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49366
Jx
2.13177
Jy
2.26947
Bic
0.68112
Cic
1.15019
Phi
4.49901
Sic
0.75231
Log D
1.537
Sc 0
25
Sc 1
27
Sc 2
40
Type
Other ingredients
Alog P
2.135
Chi 0
18.3006
Chi 1
11.8834
Chi 2
10.8937
In Ch I
InChI=1S/C17H14O8/c1-23-15-8(19)4-3-7(18)14(15)12-6-10(21)13-9(20)5-11(22)16(24-2)17(13)25-12/h3-6,18-20,22H,1-2H3
Mol Wt
346.291
Pmi X
193.56
Cas Id
92519-91-0
Energy
47.37
Sc 3 C
11
Sc 3 P
57
Smiles
COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
Zagreb
134
Chi 3 C
1.97564
Chi 3 P
9.52922
Chi V 0
13.2312
Chi V 1
7.04692
Chi V 2
5.13915
Kappa 1
19.7531
Kappa 2
7.93499
Kappa 3
3.57525
Mol Log P
2.299600000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
86.749
Chi 3 Ch
0
Dipole X
-1.01461
Dipole Y
-0.32805
Dipole Z
-0.00033
Iac Mean
1.52156
In Ch Ikey
CPFJPTACQDZPLS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.3391.339127721.339128;14.35886114.3588612914.359
Suppress
0
Tcm Name
毡帽黄芩;黏毛黄芩;黄苓;甘肃黄芩;川黄芩; 传黄芩
Chi V 3 C
0.65414
Chi V 3 P
3.68567
Es Sum D O
12.426
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
4
Hbd Count
4
Iac Total
59.3409
Jurs Rasa
0.59882
Jurs Rncg
0.12971
Jurs Rncs
3.72475
Jurs Rpcg
0.14717
Jurs Rpcs
1.06637
Jurs Rpsa
0.40117
Jurs Sasa
495.699
Jurs Tasa
296.836
Jurs Tpsa
198.863
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
94.5183
Shadow Xz
39.6717
Shadow Yz
27.2939
Shadow Nu
4.15898
Tcm Name2
ZHAN MAO HUANG QIN;HUANG QIN;GAN SU HUANG QIN;CHUAN HUANG QIN
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/8304.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
1.06631
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
39.808
Es Sum Ss O
15.692
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3949
Kappa 2 Am
6.466
Kappa 3 Am
2.77411
Num Hdonors
4
Num Chains
8
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
3.382
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.239
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.023
Es Sum Dss C
-0.789
Es Sum S Ch3
2.527
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-25.689
Jurs Dpsa 3
83.8791
Jurs Fnsa 1
0.52591
Jurs Fnsa 2
-1.45996
Jurs Fnsa 3
-0.14154
Jurs Fpsa 1
0.47408
Jurs Fpsa 2
0.62297
Jurs Fpsa 3
0.02767
Jurs Pnsa 1
260.694
Jurs Pnsa 2
-723.697
Jurs Pnsa 3
-70.1591
Jurs Ppsa 1
235.005
Jurs Ppsa 3
13.7201
Jurs Wnsa 1
129.226
Jurs Wnsa 2
-358.736
Jurs Wnsa 3
-34.7778
Jurs Wpsa 1
116.492
Jurs Wpsa 3
6.80101
Num Pi Bonds
0
Tcm Name En
Viscidhair Skullcap;Baikal Skullcap;Rehder Skullcap
Admet Psa 2 D
127.353
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
4
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
4
Admet Alog P98
2.135
Admet Ext Ppb
-2.61701
Drug Likeness
0.532
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
14
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
2.99962
Shadow Xyfrac
0.67352
Shadow Xzfrac
0.82472
Shadow Yzfrac
0.80888
Strain Energy
37.82
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
346.069
Molecular Sasa
515.418
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1442
Shadow Ylength
9.92169
Shadow Zlength
3.40088
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
Molecular Savol
459.531
Molecule Weight
346.31
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.47494
Admet Solubility
-3.457
Canonical Smiles
COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
Herb Alias Names
Viscidulin III92519-91-02-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one2',5,5',7-Tetrahydroxy-6',8-dimethoxyflavoneCHEMBL465771DTXSID602390315,7,3',6'-Tetrahydroxy-8,2'-dimethoxyflavone4H-1-Benzopyran-4-one, 2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxy-ViscidulinIII
Minimized Energy
9.55
Molecular Weight
346.070
Molecular Volume
254.84
Molecular Weight
346.29g/mol
Num Macro Chains
0
Molecular Formula
C17H14O8
Molecular Formula
C17H14O8
Molecular Formula
C17H14O8
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
203.589
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.722
Admet Ext Hepatotoxic
1.94385
Admet Unknown Alog P98
0
Molecular Surface Area
328.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
125.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.394
Admet Ext Ppb Applicability#Md
11.4107
Fda Maximum Daily Dose (Fdamdd)
0.365
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2584
Admet Ext Ppb Applicability#Mdpvalue
0.285784
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
10.2876
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000164
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.046354
Quantitative Estimate Of Drug Likeness（Qed）
0.568