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Herb: 4Ingredient: 1Target: 8Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5570
- Core Entity Id
- 9381
- Source Entity Count
- 1
- Preferred Name
- 4,4'-dihydroxy diphenyl methane
- Name En
- Pubchem Id
- 12111
- Smiles Canonical
- C1=CC(=CC=C1CC2=CC=C(C=C2)O)O
- Molecular Formula
- C13H12O2
- Molecular Weight
- 200.2370
- Inchikey
- PXKLMJQFEQBVLD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2
- Isomeric Smiles
- C1=CC(=CC=C1CC2=CC=C(C=C2)O)O
- Cas Id
- 620-92-8
- Ob Score
- Mol Logp
- 2.6886
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7820
- Polar Surface Area
- 40.4600
- Molecular Volume
- 156.7500
- Alogp
- 3.3200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,4'-Dihydroxy Diphenyl Methane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,4'-Dihydroxydiphenyl methane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,4'-dihydroxy diphenyl methane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,4'-dihydroxy diphenyl methane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,4'-dihydroxy diphenyl methane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,4'-Dihydroxydiphenylmethane
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-Dihydroxydiphenylmethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-Methylenebisphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-Methylenebisphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-Methylenediphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-Methylenediphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-dihydroxydiphenyl methane
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(4-hydroxyphenyl)methyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(4-hydroxyphenyl)methyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
620-92-8
Role
alias
Source
HERB_v2
Preferred
No
Name
620-92-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis(4-hydroxyphenyl)methane
Role
alias
Source
HERB_v2
Preferred
No
Name
Bis(4-hydroxyphenyl)methane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisphenol F
Role
alias
Source
HERB_v2
Preferred
No
Name
Bisphenol F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4,4'-methylenebis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4,4'-methylenebis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4,4'-methylenedi-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4,4'-methylenedi-
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-(p-Hydroxybenzyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-(p-Hydroxybenzyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis-(4-hydroxyphenyl) methane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.息风止痉药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
extinguish wind to arrest convulsions
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
TIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tall Gastrodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,4'-Dihydroxydiphenyl methane4,4'-Dihydroxydiphenylmethane4,4'-Methylenebisphenol4,4'-Methylenediphenol4-[(4-hydroxyphenyl)methyl]phenol620-92-8Bis(4-hydroxyphenyl)methaneBisphenol FPhenol, 4,4'-methylenebis-Phenol, 4,4'-methylenedi-p-(p-Hydroxybenzyl)phenolBis-(4-hydroxyphenyl) methane天麻Gastrodia elata12.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal2.息风止痉药(8-8)extinguish wind to arrest convulsionsTIAN MATall Gastrodia
Cross References
Trusted external identifiers retained for this final record.
Cas
620-92-8
Herb
HBIN009938
Npass
NPC45040
Tcmid
245325865
Sym Map
SMIT21429
Tcm Id
79287929
Pub Chem
12111
Tcmbank
TCMBANKIN002616TCMBANKIN011787TCMBANKIN055744
Etcm Ingredient
4,4'-Dihydroxydiphenyl methane
Itcmdb Generated
ITX-INGREDIENT-CFF2C02C86EEITX-INGREDIENT-F18B32D40F7BITX-INGREDIENT-86610E31BAB8ITX-INGREDIENT-EE84FAAF4809
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.90689
Jx
2.12219
Jy
2.1547
Bic
0.4276
Cic
2
Phi
2.80806
Sic
0.48808
Log D
3.316
Sc 0
15
Sc 1
16
Sc 2
21
Type
Other ingredients
Alog P
3.32
Chi 0
10.6734
Chi 1
7.23718
Chi 2
6.48749
In Ch I
InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2
Mol Wt
200.237
Pmi X
34.5562
Cas Id
620-92-8
Energy
32.35
Sc 3 C
4
Sc 3 P
24
Smiles
C1=CC(=CC=C1CC2=CC=C(C=C2)O)O
Zagreb
74
37 Flag
37
Chi 3 C
0.98559
Chi 3 P
4.93752
Chi V 0
8.22033
Chi V 1
4.79705
Chi V 2
3.50967
C Count
13
Kappa 1
11.4844
Kappa 2
5.36507
Kappa 3
3.5
Mol Log P
2.688600000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
59.183
Chi 3 Ch
0
Dipole X
-0.04979
Dipole Y
0.07019
Dipole Z
-9e-05
Iac Mean
1.3058
In Ch Ikey
PXKLMJQFEQBVLD-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
天麻
Admet Bbb
0.213
Chi V 3 C
0.38477
Chi V 3 P
2.28092
Es Sum D O
0
Es Sum T N
0
E Adj Equ
164.849
E Adj Mag
226.477
Hba Count
0
Hbd Count
2
Iac Total
35.2567
Jurs Rasa
0.72344
Jurs Rncg
0.31038
Jurs Rncs
16.0296
Jurs Rpcg
0.5
Jurs Rpcs
3.86441
Jurs Rpsa
0.27655
Jurs Sasa
374.254
Jurs Tasa
270.751
Jurs Tpsa
103.503
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
60.482
Shadow Xz
37.2065
Shadow Yz
16.2079
Shadow Nu
3.92019
Tcm Name2
Gastrodia elata
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/天麻/Gastrodia elata/structure/3D/Bis-(4-hydroxyphenyl) methane.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.08605
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
18.252
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.8977
Kappa 2 Am
4.25563
Kappa 3 Am
2.65334
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
14.269
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.839
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
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
-344.305
Jurs Dpsa 3
48.1206
Jurs Fnsa 1
0.95998
Jurs Fnsa 2
-1.11621
Jurs Fnsa 3
-0.12573
Jurs Fpsa 1
0.04001
Jurs Fpsa 2
0.0057
Jurs Fpsa 3
0.00285
Jurs Pnsa 1
359.279
Jurs Pnsa 2
-417.743
Jurs Pnsa 3
-47.0526
Jurs Ppsa 1
14.9746
Jurs Ppsa 3
1.06797
Jurs Wnsa 1
134.462
Jurs Wnsa 2
-156.342
Jurs Wnsa 3
-17.6096
Jurs Wpsa 1
5.60431
Jurs Wpsa 3
0.39969
Num Pi Bonds
0
Tcm Name En
Gastrodia elata
Level1 Name
12.平肝息风药(15-15)
Level2 Name
2.息风止痉药(8-8)
Admet Psa 2 D
41.631
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.806
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
2
Num H Donors
2
Admet Alog P98
3.32
Admet Ext Ppb
-4.25146
Drug Likeness
0.782
Es Count Aa Ch
8
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
0
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
15
Rad Of Gyration
2.78845
Shadow Xyfrac
0.72714
Shadow Xzfrac
0.81923
Shadow Yzfrac
0.76388
Strain Energy
29.21
Es Count Ss Ch2
1
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
200.084
Molecular Sasa
390.32
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3431
Shadow Ylength
6.2337
Shadow Zlength
3.40369
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
extinguish wind to arrest convulsions
Admet Bbb Level
1
Isomeric Smiles
C1=CC(=CC=C1CC2=CC=C(C=C2)O)O
Molecular Savol
345.333
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.657369
Admet Solubility
-2.95
Canonical Smiles
C1=CC(=CC=C1CC2=CC=C(C=C2)O)O
Herb Alias Names
4,4'-Methylenediphenol620-92-84,4'-DihydroxydiphenylmethaneBisphenol FBis(4-hydroxyphenyl)methanePhenol, 4,4'-methylenebis-p-(p-Hydroxybenzyl)phenol4,4'-Methylenebisphenol4-[(4-hydroxyphenyl)methyl]phenolPhenol, 4,4'-methylenedi-
Minimized Energy
3.14
Molecular Weight
200.080
Molecular Volume
156.75
Molecular Weight
200.23
Num Macro Chains
0
Molecular Formula
C13H12O2
Molecular Formula
C13H12O2
Molecular Formula
C13H12O2
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.241
Admet Ext Hepatotoxic
0.38694
Admet Unknown Alog P98
0
Molecular Surface Area
205.4
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.224
Admet Ext Ppb Applicability#Md
6.8618
Fda Maximum Daily Dose (Fdamdd)
0.028
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.47835
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
6.05436
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.233805
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999975
Quantitative Estimate Of Drug Likeness（Qed）
0.782