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Herb: 12Ingredient: 1Reference: 9Target: 12Links: 33
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12722
- Core Entity Id
- 17312
- Source Entity Count
- 1
- Preferred Name
- Biochanin a
- Name En
- Pubchem Id
- 25203224
- Smiles Canonical
- COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- WUADCCWRTIWANL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- 75.9800
- Molecular Volume
- 208.5400
- Alogp
- 2.3660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Biochanin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Biochanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Biochanin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
biochanin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(4-methoxyphenyl)-7-oxidanyl-4-oxidanylidene-chromen-5-olate
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Methylgenistein
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Methylgenistein
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-80-5
Role
alias
Source
HERB_v2
Preferred
No
Name
491-80-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-4'-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-4'-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)-4-oxo-1-benzopyran-5-olate
Role
alias
Source
TCMBank
Preferred
No
Name
A827666
Role
alias
Source
TCMBank
Preferred
No
Name
Biochanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Biochanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Biochanine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Biochanine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:58194
Role
alias
Source
TCMBank
Preferred
No
Name
Pratensol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pratensol
Role
alias
Source
HERB_v2
Preferred
No
Name
biochanin A anion
Role
alias
Source
TCMBank
Preferred
No
Name
biochanin A(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
olmelin
Role
alias
Source
HERB_v2
Preferred
No
Name
olmelin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(4-methoxyphenyl)-7-oxidanyl-4-oxidanylidene-chromen-5-olate4'-Methylgenistein491-80-55,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one5,7-Dihydroxy-4'-methoxyisoflavone5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate7-hydroxy-3-(4-methoxyphenyl)-4-oxo-1-benzopyran-5-olateA827666BiochaninBiochanine ACHEBI:58194Pratensolbiochanin A anionbiochanin A(1-)olmelin
Cross References
Trusted external identifiers retained for this final record.
Hit
C1188
Herb
HBIN018523
Npass
NPC294409
Tcmid
2384
Sym Map
SMIT14476
Tcm Id
103661253912540125411254212543125441254512546125471254813936144781447914480144811448214483148711487214873148741487514876148771571315714157151571615717157181571915720157211572221915219166203
Pub Chem
252032245280373
Tcmbank
TCMBANKIN036856
Drug Bank
DB15334
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82088
Jx
1.96052
Jy
2.05148
Bic
0.77124
Cic
0.57142
Phi
3.40385
Sic
0.8699
Log D
1.736
Sc 0
21
Sc 1
23
Sc 2
33
Type
Blood ingredients,Other ingredients
Alog P
2.366
Chi 0
14.9828
Chi 1
10.0966
Chi 2
9.18066
In Ch I
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Mol Wt
284.2669999999999
Pmi X
76.5658
Energy
30.56
Sc 3 C
8
Sc 3 P
45
Smiles
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O
Zagreb
112
37 Flag
37
Chi 3 C
1.50147
Chi 3 P
7.90818
Chi V 0
11.1606
Chi V 1
6.21828
Chi V 2
4.54503
C Count
16
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.2
Mol Log P
2.879800000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.591
Chi 3 Ch
0
Dipole X
0.51598
Dipole Y
1.26807
Dipole Z
0.00026
Iac Mean
1.44957
In Ch Ikey
WUADCCWRTIWANL-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.638
Chi V 3 C
0.53508
Chi V 3 P
3.24257
Es Sum D O
12.482
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.63224
Jurs Rncg
0.19461
Jurs Rncs
10.2175
Jurs Rpcg
0.25909
Jurs Rpcs
2.00248
Jurs Rpsa
0.36775
Jurs Sasa
445.809
Jurs Tasa
281.861
Jurs Tpsa
163.948
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.3256
Shadow Xz
44.5867
Shadow Yz
20.4448
Shadow Nu
4.63184
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/葫芦巴/Structure/biochanin A.mol2
Chi V 3 Ch
0
Dipole Mag
1.36903
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
19.256
Es Sum Ss O
10.413
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.38957
Num Hdonors
2
Num Chains
5
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
9.318
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.029
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.31
Es Sum Dss C
-0.037
Es Sum S Ch3
1.559
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-174.817
Jurs Dpsa 3
66.2494
Jurs Fnsa 1
0.69606
Jurs Fnsa 2
-1.2902
Jurs Fnsa 3
-0.12883
Jurs Fpsa 1
0.30393
Jurs Fpsa 2
0.23515
Jurs Fpsa 3
0.01978
Jurs Pnsa 1
310.313
Jurs Pnsa 2
-575.18
Jurs Pnsa 3
-57.4297
Jurs Ppsa 1
135.496
Jurs Ppsa 3
8.81975
Jurs Wnsa 1
138.34
Jurs Wnsa 2
-256.42
Jurs Wnsa 3
-25.6027
Jurs Wpsa 1
60.4054
Jurs Wpsa 3
3.93192
Num Pi Bonds
0
Admet Psa 2 D
76.791
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
2
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
5
Num H Donors
2
Admet Alog P98
2.366
Admet Ext Ppb
-2.19774
Drug Likeness
0.756
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.08605
Shadow Xyfrac
0.64913
Shadow Xzfrac
0.83263
Shadow Yzfrac
0.77492
Strain Energy
31.9
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
284.068
Molecular Sasa
459.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.749
Shadow Ylength
7.75927
Shadow Zlength
3.40016
Admet Bbb Level
3
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
Molecular Savol
410.448
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.701455
Admet Solubility
-3.18
Canonical Smiles
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
Herb Alias Names
491-80-5Biochanin4'-Methylgenistein5,7-Dihydroxy-4'-methoxyisoflavone5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-onePratensolBiochanine A5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-oneolmelin
Minimized Energy
-1.34
Molecular Volume
208.54
Molecular Weight
283.25 g/mol
Molecule Formula
C16H12O5
Num Macro Chains
0
Molecular Formula
C16H11O5-
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.904
Admet Ext Hepatotoxic
2.863
Admet Unknown Alog P98
0
Molecular Surface Area
271.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.98
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
9.70743
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.93141
Admet Ext Ppb Applicability#Mdpvalue
0.956718
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
9.65131
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.129045
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.178932