ITCMDBv1
IngredientID 12221

Wln: q1r

C7H8O

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Experiment: 1Herb: 12Ingredient: 1Target: 12Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12221
Core Entity Id
16751
Source Entity Count
1
Preferred Name
Wln: q1r
Name En
Pubchem Id
244
Smiles Canonical
OCc1ccccc1
Molecular Formula
C7H8O
Molecular Weight
108.1400
Inchikey
SNGARVZXPNQWEY-UHFFFAOYSA-N
Inchi
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Isomeric Smiles
C1=CC=C(C=C1)C(O)O
Cas Id
100-51-6
Ob Score
58.6759
Mol Logp
0.6698
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.5400
Polar Surface Area
20.2300
Molecular Volume
88.8300
Alogp
1.2250

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
The Hydroxy Benzyl Alcohol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aromatic Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aromatic alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenylmethanediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenylmethanediol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenylmethanediol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
The Hydroxy Benzyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: Q1R
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: q1r
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wln: q1r
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aromatic alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
phenylmethanediol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
丁香;川芎;桂枝;荠菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花(忍冬);橘皮(陈皮)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIN YIN HUA;JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata;CHUAN XIONG;Cinnamomum cassia;Capsella bursapastoris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Japanese Honeysuckle;Tangerine Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
100-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
100-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
108006_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
13160_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
24122_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
305197_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
34460_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
402834_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
4403-72-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4403-72-9
Role
alias
Source
HERB_v2
Preferred
No
Name
442481_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS009274
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenecarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenecarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl alcohol (JP15/NF/INN)
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80330216
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80330216
Role
alias
Source
HERB_v2
Preferred
No
Name
Methanediol, phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methanediol, phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylmethyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylmethyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL108052
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL108052
Role
alias
Source
itcmdb_public
Preferred
No
Name
W213705_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W213713_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Toluenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Toluenol
Role
alias
Source
HERB_v2
Preferred
No
Name
benzenemethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzenemethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
benzylalcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzylalcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
c0278
Role
alias
Source
TCMBank
Preferred
No
Name
phenylcarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
phenylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
phenylmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
phenylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
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

Aliases

Additional names normalized into the restored final schema.

The Hydroxy Benzyl AlcoholAromatic AlcoholBenzyl AlcoholPhenylmethanediol丁香;川芎;桂枝;荠菜天麻金银花(忍冬);橘皮(陈皮)Gastrodia elataJIN YIN HUA;JU PIEugenia caryopyhllata;CHUAN XIONG;Cinnamomum cassia;Capsella bursapastorisJapanese Honeysuckle;Tangerine Pericarp100-51-6108006_ALDRICH13160_FLUKA24122_RIEDEL305197_ALDRICH34460_RIEDEL402834_SIAL4403-72-9442481_SUPELCOAIDS009274BenzenecarbinolBenzoyl alcoholBenzyl alcohol (JP15/NF/INN)DTXSID80330216Methanediol, phenyl-Phenylmethyl alcoholSCHEMBL108052W213705_ALDRICHW213713_ALDRICHalpha-Toluenolbenzenemethanolbenzylalcoholc0278phenylcarbinolphenylmethanol12.平肝息风药(15-15)17.温里药(11-13)interior-warming medicinalliver-pacifying and wind-extinguishing medicinal2.息风止痉药(8-8)extinguish wind to arrest convulsions

Cross References

Trusted external identifiers retained for this final record.

Cas
100-51-61336-27-2
Herb
HBIN016899HBIN017844HBIN039523HBIN048342
Npass
NPC278112NPC66655
Tcmid
2275247873688940086
Tcmsp
MOL001335MOL010944
Sym Map
SMIT01293SMIT02291SMIT02559SMIT03774SMIT11907SMIT22418SMIT27124
Tcm Id
2174463616378
Pub Chem
244427890
Tcmbank
TCMBANKIN034290TCMBANKIN053418TCMBANKIN053430TCMBANKIN058355
Drug Bank
DB06770
Etcm Ingredient
aromatic alcoholphenylmethanediol
Itcmdb Generated
ITX-INGREDIENT-232D969B0E53ITX-INGREDIENT-2E67218EB97EITX-INGREDIENT-5351E8106669ITX-INGREDIENT-679859E7C3F1ITX-INGREDIENT-78842B25CD4EITX-INGREDIENT-9176C58AF977ITX-INGREDIENT-9438EFB81A85ITX-INGREDIENT-C5FA974EDBEA

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.15563
Jx
2.80101
Jy
2.84221
Bic
0.62311
Cic
0.84436
Phi
1.64779
Sic
0.71854
Log D
1.225
Sc 0
8
Sc 1
8
Sc 2
9
Type
Other ingredientsQC ingredients
Alog P
1.225
Chi 0
5.81999
Chi 1
3.93185
Chi 2
2.91228
In Ch I
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-5,7-9H
Mol Wt
108.14124.139
Pmi X
13.295513.296113.3458
Cas Id
100-51-6
Energy
13.3513.3613.38
Sc 3 C
1
Sc 3 P
10
Smiles
C([H])([H])(O[H])c1c([H])c([H])c([H])c([H])c1[H]C1=CC=C(C=C1)COc1([H])c(C([H])([H])O[H])c([H])c([H])c([H])c1[H]c1([H])c([H])c(C([H])([H])O[H])c([H])c([H])c1[H]
Zagreb
34
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
2.30209
Chi V 0
4.54107
Chi V 1
2.58046
Chi V 2
1.64371
C Count
7
Kappa 1
6.125
Kappa 2
3.11111
Kappa 3
1.79999
Mol Log P
0.66981.1789
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
32.873
Chi 3 Ch
0
Dipole X
0.053930.667610.73654
Dipole Y
-0.3526-0.801980.44763
Dipole Z
-0.00024-0.00034-0.00042
Iac Mean
1.27178
In Ch Ikey
SNGARVZXPNQWEY-UHFFFAOYSA-NWVDDGKGOMKODPV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
58.67593258.6759324658.67681.1596190881.16
Suppress
0
Tcm Name
丁香;川芎;桂枝;荠菜天麻金银花(忍冬);橘皮(陈皮)
Admet Bbb
-0.105
Chi V 3 C
0.11785
Chi V 3 P
1.02539
Es Sum D O
0
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
0
Hbd Count
1
Iac Total
20.3485
Jurs Rasa
0.809950.813350.81464
Jurs Rncg
0.54873
Jurs Rncs
25.517125.752326.3402
Jurs Rpcg
1
Jurs Rpcs
37.919638.644239.6103
Jurs Rpsa
0.185350.186640.19004
Jurs Sasa
249.142252.574253.193
Jurs Tasa
202.64204.573206.263
Jurs Tpsa
46.501446.9348.0015
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
33.957133.957234.056
Shadow Xz
21.999622.005522.0056
Shadow Yz
16.054116.095916.0961
Shadow Nu
2.404822.405452.40546
Tcm Name2
Gastrodia elataJIN YIN HUA;JU PI
V Adj Equ
51.9218
V Adj Mag
64
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/Benzyl alcohol.mol2/TCM_database/17.温里药(11-13)/丁香/structure/3D/Benzyl alcohol.mol2/TCM_database/2003_3d_all/852.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.803780.803790.81659
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
8.537
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.31927
Kappa 2 Am
2.47822
Kappa 3 Am
1.33091
Num Hdonors
12
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.524
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.965
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
-173.303-173.973-175.286
Jurs Dpsa 3
30.5330.925531.2166
Jurs Fnsa 1
0.843550.846990.84779
Jurs Fnsa 2
-0.60203-0.60449-0.60506
Jurs Fnsa 3
-0.11148-0.11217-0.11317
Jurs Fpsa 1
0.15220.1530.15644
Jurs Fpsa 2
0.010370.010430.01066
Jurs Fpsa 3
0.010370.010430.01066
Jurs Pnsa 1
211.222213.583213.93
Jurs Pnsa 2
-150.744-152.429-152.677
Jurs Pnsa 3
-27.9443-28.2245-28.5815
Jurs Ppsa 1
37.919638.644239.6103
Jurs Ppsa 3
2.585672.635082.70096
Jurs Wnsa 1
52.624354.033254.0778
Jurs Wnsa 2
-37.5567-38.5622-38.5941
Jurs Wnsa 3
-6.96211-7.14626-7.21895
Jurs Wpsa 1
10.02919.447369.76052
Jurs Wpsa 3
0.64420.665550.68386
Num Pi Bonds
0
Tcm Name En
Eugenia caryopyhllata;CHUAN XIONG;Cinnamomum cassia;Capsella bursapastorisGastrodia elataJapanese Honeysuckle;Tangerine Pericarp
Level1 Name
12.平肝息风药(15-15)17.温里药(11-13)
Level2 Name
2.息风止痉药(8-8)
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.139
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
1
Num H Donors
1
Admet Alog P98
1.225
Admet Ext Ppb
-1.88757
Drug Likeness
0.540.572
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
12
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.393521.397171.39721
Shadow Xyfrac
0.678990.68292
Shadow Xzfrac
0.79132
Shadow Yzfrac
0.77419
Strain Energy
14.0214.0314.05
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
108.058
Molecular Sasa
282.066
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.176568.178738.17877
Shadow Ylength
6.098856.114726.11477
Shadow Zlength
3.400073.40008
Level1 Name En
interior-warming medicinalliver-pacifying and wind-extinguishing medicinal
Level2 Name En
extinguish wind to arrest convulsions
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)C(O)OC1=CC=C(C=C1)CO
Molecular Savol
248.033
Molecule Weight
108.139108.15124.15
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.27465
Admet Solubility
-0.993
Canonical Smiles
C1=CC=C(C=C1)C(O)OC1=CC=C(C=C1)CO
Herb Alias Names
phenylmethanolbenzenemethanol100-51-6phenylcarbinolbenzylalcoholBenzoyl alcoholBenzenecarbinolalpha-ToluenolPhenylmethyl alcohol
Minimized Energy
-0.67
Molecular Weight
108.060124.050
Molecular Volume
88.8389.8690.2
Molecular Weight
108.138108.14 g/mol
Molecule Formula
C7H8OC7H8O2
Num Macro Chains
0
Molecular Formula
C7H8OC7H8O2
Molecular Formula
C7H8O
Molecular Formula
C7H8OC7H8O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.24
Admet Ext Hepatotoxic
-7.44977
Admet Unknown Alog P98
0
Molecular Surface Area
123
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
6.3725
Fda Maximum Daily Dose (Fdamdd)
0.0100.847
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.93346
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
5.57622
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.793489
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999999
Quantitative Estimate Of Drug Likeness（Qed）
0.5400.572