ITCMDBv1
IngredientID 36302

Vanilly alcihol

C8H10O3

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Herb: 8Ingredient: 1Target: 8Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36302
Core Entity Id
43544
Source Entity Count
1
Preferred Name
Vanilly alcihol
Name En
Pubchem Id
62348
Smiles Canonical
COC1=C(C=CC(=C1)CO)O
Molecular Formula
C8H10O3
Molecular Weight
154.1650
Inchikey
ZENOXNGFMSCLLL-UHFFFAOYSA-N
Inchi
InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
Isomeric Smiles
COC1=C(C=CC(=C1)CO)O
Cas Id
498-00-0
Ob Score
14.9790
Mol Logp
0.8931
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.6650
Polar Surface Area
49.6900
Molecular Volume
123.8200
Alogp
0.9670

Names

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

Name
Vanilly alcihol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vanilly alcihol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vanillyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vanillyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vanillyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vanillyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
vanilly alcihol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
175536_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-methoxy-4-methylol-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methoxy-4-hydroxybenzyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(Hydroxymethyl)-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(Hydroxymethyl)-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(hydroxymethyl)-2-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3-methoxy-benzenemethanol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3-methoxybenzenemethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-methoxybenzenemethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-3-methoxybenzyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-methoxybenzyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3-methoxyphenyl methanol
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-methoxybenzylalcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
498-00-0
Role
alias
Source
TCMBank
Preferred
No
Name
498-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
498-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
55570_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24186
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS017863
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenemethanol, 4-hydroxy-3-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenemethanol, 4-hydroxy-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethanol, 4-hydroxy-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C06317
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18353
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-852-4
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3737
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 3993
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_448599
Role
alias
Source
TCMBank
Preferred
No
Name
ST5330635
Role
alias
Source
TCMBank
Preferred
No
Name
V 0018
Role
alias
Source
TCMBank
Preferred
No
Name
V 0018 (alcohol)
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillic alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanillic alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillic alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillin alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanillin alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillin alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
W373702_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00164388
Role
alias
Source
TCMBank
Preferred
No
Name
c0588
Role
alias
Source
TCMBank
Preferred
No
Name
vanillol
Role
alias
Source
HERB_v2
Preferred
No
Name
vanillol
Role
alias
Source
itcmdb_public
Preferred
No
Name
vanillyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN MA; Gastrodia elata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tall Gastrodia; Gastrodia elata
Role
TCM_name_en
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

Aliases

Additional names normalized into the restored final schema.

Vanillyl Alcohol175536_ALDRICH2-methoxy-4-methylol-phenol3-Methoxy-4-hydroxybenzyl alcohol4-(Hydroxymethyl)-2-methoxyphenol4-Hydroxy-3-methoxy-benzenemethanol4-Hydroxy-3-methoxybenzenemethanol4-Hydroxy-3-methoxybenzyl alcohol4-Hydroxy-3-methoxyphenyl methanol4-hydroxy-3-methoxybenzylalcohol498-00-055570_FLUKAAI3-24186AIDS017863Benzenemethanol, 4-hydroxy-3-methoxy-C06317CHEBI:18353EINECS 207-852-4FEMA No. 3737NSC 3993Oprea1_448599ST5330635V 0018V 0018 (alcohol)Vanillic alcoholVanillin alcoholW373702_ALDRICHZINC00164388c0588vanillol天麻TIAN MA; Gastrodia elataTall Gastrodia; 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 convulsions

Cross References

Trusted external identifiers retained for this final record.

Cas
498-00-0
Herb
HBIN047750HBIN047752
Npass
NPC194198
Tcmid
22330
Tcmsp
MOL002647
Sym Map
SMIT04852
Tcm Id
14332171722282292402724190
Pub Chem
62348
Tcmbank
TCMBANKIN018540TCMBANKIN028575TCMBANKIN057527
Drug Bank
DB12087
Itcmdb Generated
ITX-INGREDIENT-2BF70D1CE9BB

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.91397
Jx
2.90942
Jy
3.0581
Bic
0.76535
Cic
0.54545
Phi
2.5932
Sic
0.84232
Log D
0.963
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
0.967
Chi 0
8.26758
Chi 1
5.27438
Chi 2
4.23293
In Ch I
InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
Mol Wt
154.165
Pmi X
38.1628
Cas Id
498-00-0
Energy
14.49
Sc 3 C
3
Sc 3 P
17
Smiles
COC1=C(C=CC(=C1)CO)O
Zagreb
50
37 Flag
37
Chi 3 C
0.60649
Chi 3 P
3.5728
Chi V 0
6.24183
Chi V 1
3.24379
Chi V 2
2.16431
C Count
8
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.21453
Mol Log P
0.8930999999999998
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
41.031
Chi 3 Ch
0
Dipole X
0.12579
Dipole Y
-1.63326
Dipole Z
0.00013
Iac Mean
1.44116
In Ch Ikey
ZENOXNGFMSCLLL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
14.97914.9792476214.979248
Suppress
0
Tcm Name
天麻
Admet Bbb
-0.655
Chi V 3 C
0.24132
Chi V 3 P
1.4267
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
1
Hbd Count
2
Iac Total
30.2645
Jurs Rasa
0.62921
Jurs Rncg
0.32028
Jurs Rncs
15.1682
Jurs Rpcg
0.33074
Jurs Rpcs
2.23672
Jurs Rpsa
0.37078
Jurs Sasa
306.313
Jurs Tasa
192.738
Jurs Tpsa
113.575
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.315
Shadow Xz
24.6287
Shadow Yz
20.3553
Shadow Nu
2.6727
Tcm Name2
TIAN MA; Gastrodia elata
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/8804.mol2; /TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/天麻/Gastrodia elata/structure/3D/4-hydroxy-3-methoxybenzyl alcohol.mol2
Reference
4, 5501
Chi V 3 Ch
0
Dipole Mag
1.63809
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
17.835
Es Sum Ss O
4.826
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.199
Kappa 2 Am
3.47911
Kappa 3 Am
1.76972
Num Hdonors
2
Num Chains
3
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
4.719
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.195
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
1.468
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-76.3799
Jurs Dpsa 3
51.4858
Jurs Fnsa 1
0.62467
Jurs Fnsa 2
-0.76381
Jurs Fnsa 3
-0.14611
Jurs Fpsa 1
0.37532
Jurs Fpsa 2
0.11899
Jurs Fpsa 3
0.02197
Jurs Pnsa 1
191.346
Jurs Pnsa 2
-233.964
Jurs Pnsa 3
-44.7541
Jurs Ppsa 1
114.966
Jurs Ppsa 3
6.73166
Jurs Wnsa 1
58.6118
Jurs Wnsa 2
-71.6662
Jurs Wnsa 3
-13.7088
Jurs Wpsa 1
35.2157
Jurs Wpsa 3
2.06199
Num Pi Bonds
0
Tcm Name En
Tall Gastrodia; 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
50.561
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.046
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
3
Num H Donors
2
Admet Alog P98
0.967
Admet Ext Ppb
-5.03368
Drug Likeness
0.665
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.70072
Shadow Xyfrac
0.65496
Shadow Xzfrac
0.7971
Shadow Yzfrac
0.78632
Strain Energy
15.74
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
154.063
Molecular Sasa
327.887
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.08738
Shadow Ylength
7.61354
Shadow Zlength
3.40007
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
extinguish wind to arrest convulsions
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)CO)O
Molecular Savol
287.984
Molecule Weight
154.18
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.34263
Admet Solubility
-0.668
Canonical Smiles
COC1=C(C=CC(=C1)CO)O
Minimized Energy
-1.25
Molecular Volume
123.82
Molecular Weight
154.16
Num Macro Chains
0
Molecular Formula
C8H10O3
Molecular Formula
C8H10O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.934
Admet Ext Hepatotoxic
-7.05004
Admet Unknown Alog P98
0
Molecular Surface Area
169.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.285
Admet Ext Ppb Applicability#Md
8.5887
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.5169
Admet Ext Ppb Applicability#Mdpvalue
0.999557
Molecular Fractional Polar Surface Area
0.292
Admet Ext Hepatotoxic Applicability#Md
8.40803
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008105
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.745235