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Herb: 8Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5912
- Core Entity Id
- 9756
- Source Entity Count
- 1
- Preferred Name
- 4'-dihydroxywogonin
- Name En
- Pubchem Id
- 5316843
- Smiles Canonical
- COc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
- Molecular Formula
- C16H12O7
- Molecular Weight
- 316.2650
- Inchikey
- FPSMUVCMXQTXND-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O7/c1-22-15-12(21)5-10(19)14-11(20)6-13(23-16(14)15)7-2-3-8(17)9(18)4-7/h2-6,17-19,21H,1H3
- Isomeric Smiles
- COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2910
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5350
- Polar Surface Area
- 116.4500
- Molecular Volume
- 226.7200
- Alogp
- 2.1520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-Dihydroxywogonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4'-Dihydroxywogonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4'-dihydroxywogonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4'-dihydroxywogonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cape Jasmine Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,3',4'-Tetrahydroxy-8-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,3',4'-Tetrahydroxy-8-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5916-04-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5916-04-1
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Methoxyluteolin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Methoxyluteolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50412286
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50412286
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL476730
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL476730
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111398
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111398
Role
alias
Source
itcmdb_public
Preferred
No
Name
Onopordin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Onopordin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26114003
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26114003
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
栀子ZHI ZICape Jasmine Fruit2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4H-chromen-4-one5,7,3',4'-Tetrahydroxy-8-methoxyflavone5916-04-18-MethoxyluteolinBDBM50412286CHEMBL476730LMPK12111398OnopordinSCHEMBL26114003
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010328
Npass
NPC188203
Tcmid
25865
Pub Chem
5316843
Tcmbank
TCMBANKIN043557
Etcm Ingredient
4'-Dihydroxywogonin
Itcmdb Generated
ITX-INGREDIENT-A47477EEE36A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.56704
Jx
2.05483
Jy
2.17216
Bic
0.70712
Cic
0.95652
Phi
3.82182
Sic
0.78854
Log D
1.552
Sc 0
23
Sc 1
25
Sc 2
37
Alog P
2.152
Chi 0
16.7233
Chi 1
10.9179
Chi 2
10.24
In Ch I
InChI=1S/C16H12O7/c1-22-15-12(21)5-10(19)14-11(20)6-13(23-16(14)15)7-2-3-8(17)9(18)4-7/h2-6,17-19,21H,1H3
Mol Wt
316.265
Pmi X
150.22
Energy
35.49
Sc 3 C
10
Sc 3 P
51
Smiles
c1(O[H])c([H])c(O[H])c(C(=O)C([H])=C(c2c([H])c(O[H])c(O[H])c([H])c2[H])O3)c3c1OC([H])([H])[H]
Zagreb
124
Chi 3 C
1.89512
Chi 3 P
8.85919
Chi V 0
11.9003
Chi V 1
6.5119
Chi V 2
4.83058
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.38331
Mol Log P
2.291000000000002
Sc 3 Ch
0
Alog P Mr
80.285
Chi 3 Ch
0
Dipole X
2.06167
Dipole Y
-4.23404
Dipole Z
0.00041
Iac Mean
1.51011
In Ch Ikey
FPSMUVCMXQTXND-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
栀子
Chi V 3 C
0.62394
Chi V 3 P
3.38017
Es Sum D O
12.255
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
52.8539
Jurs Rasa
0.49688
Jurs Rncg
0.14566
Jurs Rncs
5.7749
Jurs Rpcg
0.17489
Jurs Rpcs
1.30945
Jurs Rpsa
0.50311
Jurs Sasa
471.502
Jurs Tasa
234.28
Jurs Tpsa
237.222
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.5345
Shadow Xz
39.5789
Shadow Yz
26.601
Shadow Nu
4.1505
Tcm Name2
ZHI ZI
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/2464.mol2
Reference
626
Chi V 3 Ch
0
Dipole Mag
4.70931
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
38.55
Es Sum Ss O
10.588
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5036
Kappa 2 Am
5.66979
Kappa 3 Am
2.57362
Num Hdonors
4
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
4.887
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.547
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.129
Es Sum Dss C
-0.481
Es Sum S Ch3
1.282
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-141.094
Jurs Dpsa 3
94.082
Jurs Fnsa 1
0.64962
Jurs Fnsa 2
-1.60521
Jurs Fnsa 3
-0.17864
Jurs Fpsa 1
0.35037
Jurs Fpsa 2
0.38744
Jurs Fpsa 3
0.02089
Jurs Pnsa 1
306.298
Jurs Pnsa 2
-756.856
Jurs Pnsa 3
-84.2277
Jurs Ppsa 1
165.204
Jurs Ppsa 3
9.85436
Jurs Wnsa 1
144.42
Jurs Wnsa 2
-356.859
Jurs Wnsa 3
-39.7135
Jurs Wpsa 1
77.894
Jurs Wpsa 3
4.64635
Num Pi Bonds
0
Tcm Name En
Cape Jasmine Fruit
Admet Psa 2 D
118.422
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
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
4
Admet Alog P98
2.152
Admet Ext Ppb
-2.5073
Drug Likeness
0.535
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
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
7
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.03967
Shadow Xyfrac
0.63092
Shadow Xzfrac
0.82472
Shadow Yzfrac
0.80498
Strain Energy
32.81
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
316.058
Molecular Sasa
479.232
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1133
Shadow Ylength
9.7181
Shadow Zlength
3.40037
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
Molecular Savol
428.713
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
0.071679
Admet Solubility
-3.171
Canonical Smiles
COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
Herb Alias Names
8-MethoxyluteolinOnopordinCHEMBL4767305,7,3',4'-Tetrahydroxy-8-methoxyflavoneSCHEMBL26114003BDBM50412286LMPK121113982-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4H-chromen-4-one5916-04-1
Minimized Energy
2.68
Molecular Weight
316.060
Molecular Volume
226.72
Molecular Weight
316.262
Num Macro Chains
0
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.831
Admet Ext Hepatotoxic
0.829869
Admet Unknown Alog P98
0
Molecular Surface Area
293.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.412
Admet Ext Ppb Applicability#Md
11.7459
Fda Maximum Daily Dose (Fdamdd)
0.382
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0774
Admet Ext Ppb Applicability#Mdpvalue
0.160372
Molecular Fractional Polar Surface Area
0.397
Admet Ext Hepatotoxic Applicability#Md
9.68202
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002492
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.169312
Quantitative Estimate Of Drug Likeness（Qed）
0.535