ITCMDBv1
IngredientID 33378

Sinapyl alcohol

C11H14O4

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33378
Core Entity Id
40293
Source Entity Count
1
Preferred Name
Sinapyl alcohol
Name En
Pubchem Id
5280507
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C=CCO
Molecular Formula
C11H14O4
Molecular Weight
210.2290
Inchikey
LZFOPEXOUVTGJS-ONEGZZNKSA-N
Inchi
InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/CO
Cas Id
537-33-7
Ob Score
10.2336
Mol Logp
1.4149
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.7890
Polar Surface Area
58.9200
Molecular Volume
168.7500
Alogp
1.4180

Names

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

Name
Sinapyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sinapyl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sinapyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinapyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sinapyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Propen-1-ol, 3-(4-hydroxy-3,5-dimethoxyphenyl), (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
20675-96-1
Role
alias
Source
HERB_v2
Preferred
No
Name
20675-96-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3,5-dimethoxycinnamyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
404586_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
537-33-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
537-33-7
Role
alias
Source
TCMBank
Preferred
No
Name
537-33-7
Role
alias
Source
HERB_v2
Preferred
No
Name
C02325
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28813
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
SINAPYL-ALCOHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
SINAPYL-ALCOHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST069367
Role
alias
Source
TCMBank
Preferred
No
Name
Sinapic alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapic alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Sinapic alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapoyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapoyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Sinapoyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapyl alcohol, (E)
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapyl alcohol, (E)
Role
alias
Source
TCMBank
Preferred
No
Name
Sinapyl alcohol, (E)
Role
alias
Source
itcmdb_public
Preferred
No
Name
sinapyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
trans-sinapyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-sinapyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
毛泡桐; 天女木兰; 荨麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO PAO TONG; Viscum sp. (Loranthaceae); TIAN NV MU LAN; QIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Royal Paulownia; Oyama Magnolia; Hempleaf Nettle
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Propen-1-ol, 3-(4-hydroxy-3,5-dimethoxyphenyl), (E)-20675-96-14-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenol4-Hydroxy-3,5-dimethoxycinnamyl alcohol4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol404586_ALDRICH537-33-7C02325CHEBI:28813InChI=1/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3Phenol, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxy-SINAPYL-ALCOHOLST069367Sinapic alcoholSinapoyl alcoholSinapyl alcohol, (E)trans-sinapyl alcohol毛泡桐; 天女木兰; 荨麻MAO PAO TONG; Viscum sp. (Loranthaceae); TIAN NV MU LAN; QIAN MARoyal Paulownia; Oyama Magnolia; Hempleaf Nettle

Cross References

Trusted external identifiers retained for this final record.

Cas
537-33-7
Herb
HBIN044070
Npass
NPC229401
Tcmid
19906
Tcmsp
MOL001952
Sym Map
SMIT04285SMIT17719
Pub Chem
5280507
Tcmbank
TCMBANKIN003885TCMBANKIN053890
Etcm Ingredient
Sinapyl alcohol
Itcmdb Generated
ITX-INGREDIENT-146845FF4146ITX-INGREDIENT-01D373FA920E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.18989
Jx
3.01177
Jy
3.18507
Bic
0.75093
Cic
0.71699
Phi
4.45229
Sic
0.81648
Log D
1.416
Sc 0
15
Sc 1
15
Sc 2
19
Alog P
1.418
Chi 0
11.2591
Chi 1
7.22307
Chi 2
5.67543
In Ch I
InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+
Mol Wt
210.229
Pmi X
89.6821
Cas Id
537-33-7
Energy
14.19
Sc 3 C
4
Sc 3 P
24
Smiles
COC1=CC(=CC(=C1O)OC)C=CCO
Zagreb
68
Chi 3 C
0.7299
Chi 3 P
4.77398
Chi V 0
8.72743
Chi V 1
4.44953
Chi V 2
2.85897
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
3.5
Mol Log P
1.4149
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
57.813
Chi 3 Ch
0
Dipole X
0.61298
Dipole Y
2.5443
Dipole Z
-0.00037
Iac Mean
1.43188
In Ch Ikey
LZFOPEXOUVTGJS-ONEGZZNKSA-N
Is Chiral
0
Ob Score
10.2336368110.23363710.234
Suppress
1
Tcm Name
毛泡桐; 天女木兰; 荨麻
Admet Bbb
-0.657
Chi V 3 C
0.26997
Chi V 3 P
1.91784
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
2
Hbd Count
2
Iac Total
41.5247
Jurs Rasa
0.65868
Jurs Rncg
0.24208
Jurs Rncs
13.1247
Jurs Rpcg
0.26788
Jurs Rpcs
2.00571
Jurs Rpsa
0.34131
Jurs Sasa
399.312
Jurs Tasa
263.022
Jurs Tpsa
136.29
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
62.8269
Shadow Xz
32.2335
Shadow Yz
27.4973
Shadow Nu
3.42709
Tcm Name2
MAO PAO TONG; Viscum sp. (Loranthaceae); TIAN NV MU LAN; QIAN MA
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/7733.mol2
Reference
658, 660, 4073
Chi V 3 Ch
0
Dipole Mag
2.6171
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
18.251
Es Sum Ss O
9.963
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8725
Kappa 2 Am
5.62514
Kappa 3 Am
2.87202
Num Hdonors
2
Num Chains
4
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
3.313
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.44
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.301
Es Sum Dss C
0
Es Sum S Ch3
2.932
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-23.4972
Jurs Dpsa 3
63.5284
Jurs Fnsa 1
0.52942
Jurs Fnsa 2
-0.8578
Jurs Fnsa 3
-0.13336
Jurs Fpsa 1
0.47057
Jurs Fpsa 2
0.23266
Jurs Fpsa 3
0.02573
Jurs Pnsa 1
211.405
Jurs Pnsa 2
-342.528
Jurs Pnsa 3
-53.2512
Jurs Ppsa 1
187.907
Jurs Ppsa 3
10.2772
Jurs Wnsa 1
84.4164
Jurs Wnsa 2
-136.776
Jurs Wnsa 3
-21.2639
Jurs Wpsa 1
75.0337
Jurs Wpsa 3
4.10379
Num Pi Bonds
0
Tcm Name En
Royal Paulownia; Oyama Magnolia; Hempleaf Nettle
Admet Psa 2 D
59.491
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
-0.037
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
4
Num H Donors
2
Admet Alog P98
1.418
Admet Ext Ppb
0.32103
Drug Likeness
0.789
Es Count Aa Ch
2
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
2
Es Count Dss C
0
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.21172
Shadow Xyfrac
0.54372
Shadow Xzfrac
0.81355
Shadow Yzfrac
0.81555
Strain Energy
16.36
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
210.089
Molecular Sasa
407.172
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6526
Shadow Ylength
9.9161
Shadow Zlength
3.40013
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/CO
Molecular Savol
357.539
Molecule Weight
210.25
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.12513
Admet Solubility
-1.316
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CCO
Herb Alias Names
537-33-7Sinapic alcoholSinapoyl alcohol4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoltrans-sinapyl alcohol20675-96-14-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenolSINAPYL-ALCOHOLSinapyl alcohol, (E)
Minimized Energy
-2.17
Molecular Weight
210.090
Molecular Volume
168.75
Molecular Weight
210.23
Num Macro Chains
0
Molecular Formula
C11H14O4
Molecular Formula
C11H14O4
Molecular Formula
C11H14O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4285.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.931
Admet Ext Hepatotoxic
-3.98475
Admet Unknown Alog P98
0
Molecular Surface Area
235.58
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.244
Admet Ext Ppb Applicability#Md
11.7615
Fda Maximum Daily Dose (Fdamdd)
0.072
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.382
Admet Ext Ppb Applicability#Mdpvalue
0.155615
Molecular Fractional Polar Surface Area
0.25
Admet Ext Hepatotoxic Applicability#Md
11.8503
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000122
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000295
Quantitative Estimate Of Drug Likeness（Qed）
0.789