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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17110
- Core Entity Id
- 22189
- Source Entity Count
- 1
- Preferred Name
- Dihydroconiferyl alcohol
- Name En
- Pubchem Id
- 16822
- Smiles Canonical
- COC1=C(C=CC(C1)C=CCO)O
- Molecular Formula
- C10H14O3
- Molecular Weight
- 182.2190
- Inchikey
- MWOMNLDJNQWJMK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)CCCO)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3257
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7380
- Polar Surface Area
- 49.6900
- Molecular Volume
- 150.2300
- Alogp
- 1.7440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroconiferyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroconiferyl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydroconiferyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dihydroconiferyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Propanol, 3-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanol, 3-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2305-13-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2305-13-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-HYDROXY-3-METHOXYPHENYL)-1-PROPANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-HYDROXY-3-METHOXYPHENYL)-1-PROPANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-guaiacyl)propanol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-guaiacyl)propanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3-hydroxypropyl)-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(3-hydroxypropyl)-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3-methoxybenzenepropanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3-methoxybenzenepropanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanol, 4-hydroxy-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanol, 4-hydroxy-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-4591
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-4591
Role
alias
Source
itcmdb_public
Preferred
No
Name
guaiacyl propanol
Role
alias
Source
HERB_v2
Preferred
No
Name
guaiacyl propanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
莴苣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WO JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Iettuce
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Propanol, 3-(4-hydroxy-3-methoxyphenyl)-2305-13-73-(4-HYDROXY-3-METHOXYPHENYL)-1-PROPANOL3-(4-guaiacyl)propanol4-(3-hydroxypropyl)-2-methoxyphenol4-hydroxy-3-methoxybenzenepropanolBenzenepropanol, 4-hydroxy-3-methoxy-NSC-4591guaiacyl propanol莴苣WO JUGarden Iettuce
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023847
Tcmid
5563
Pub Chem
1682253302003
Tcmbank
TCMBANKIN002051TCMBANKIN055718
Etcm Ingredient
Dihydroconiferyl alcohol
Itcmdb Generated
ITX-INGREDIENT-A4F2D250DAADITX-INGREDIENT-96667365716F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
2.65525
Jy
2.76763
Bic
0.84818
Cic
0.30769
Phi
3.88981
Sic
0.91684
Log D
1.743
Sc 0
13
Sc 1
13
Sc 2
16
Alog P
1.744
Chi 0
9.68179
Chi 1
6.27438
Chi 2
4.96691
In Ch I
InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3
Mol Wt
182.219
Pmi X
39.5567
Energy
14.36
Sc 3 C
3
Sc 3 P
19
Smiles
COC1=C(C=CC(C1)C=CCO)O
Zagreb
58
Chi 3 C
0.60649
Chi 3 P
3.96138
Chi V 0
7.65604
Chi V 1
4.24379
Chi V 2
2.83336
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
3.32409
Mol Log P
1.3257
Sc 3 Ch
0
Alog P Mr
50.386
Chi 3 Ch
0
Dipole X
1.00529
Dipole Y
2.78068
Dipole Z
-0.00039
Iac Mean
1.37425
In Ch Ikey
MWOMNLDJNQWJMK-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
莴苣
Admet Bbb
-0.415
Chi V 3 C
0.24132
Chi V 3 P
1.86769
Es Sum D O
0
Es Sum T N
0
E Adj Equ
118.318
E Adj Mag
160
Hba Count
1
Hbd Count
2
Iac Total
37.1048
Jurs Rasa
0.6666
Jurs Rncg
0.30279
Jurs Rncs
16.3516
Jurs Rpcg
0.35869
Jurs Rpcs
2.33915
Jurs Rpsa
0.33339
Jurs Sasa
361.234
Jurs Tasa
240.802
Jurs Tpsa
120.432
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
55.0335
Shadow Xz
32.3192
Shadow Yz
20.8234
Shadow Nu
3.42837
Tcm Name2
WO JU
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/2316.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.95682
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
17.914
Es Sum Ss O
4.953
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.1826
Kappa 2 Am
4.96605
Kappa 3 Am
2.80574
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
5.212
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.689
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
1.518
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-129.852
Jurs Dpsa 3
54.8746
Jurs Fnsa 1
0.67973
Jurs Fnsa 2
-0.88963
Jurs Fnsa 3
-0.13592
Jurs Fpsa 1
0.32026
Jurs Fpsa 2
0.09355
Jurs Fpsa 3
0.01599
Jurs Pnsa 1
245.543
Jurs Pnsa 2
-321.364
Jurs Pnsa 3
-49.097
Jurs Ppsa 1
115.691
Jurs Ppsa 3
5.77763
Jurs Wnsa 1
88.6984
Jurs Wnsa 2
-116.087
Jurs Wnsa 3
-17.7355
Jurs Wpsa 1
41.7915
Jurs Wpsa 3
2.08707
Num Pi Bonds
0
Tcm Name En
Garden Iettuce
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
1.712
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
1.744
Admet Ext Ppb
-4.06
Drug Likeness
0.738
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
14
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.12605
Shadow Xyfrac
0.61495
Shadow Xzfrac
0.81544
Shadow Yzfrac
0.79772
Strain Energy
15.97
Es Count Ss Ch2
3
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
182.094
Molecular Sasa
377.447
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6568
Shadow Ylength
7.67732
Shadow Zlength
3.40008
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=CC(=C1)CCCO)O
Molecular Savol
329.007
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.3066
Admet Solubility
-1.278
Canonical Smiles
COC1=C(C=CC(=C1)CCCO)O
Herb Alias Names
2305-13-74-(3-hydroxypropyl)-2-methoxyphenol3-(4-HYDROXY-3-METHOXYPHENYL)-1-PROPANOLBenzenepropanol, 4-hydroxy-3-methoxy-4-hydroxy-3-methoxybenzenepropanol1-Propanol, 3-(4-hydroxy-3-methoxyphenyl)-guaiacyl propanolNSC-45913-(4-guaiacyl)propanol
Minimized Energy
-1.61
Molecular Weight
182.090
Molecular Volume
150.23
Molecular Weight
182.22 g/mol
Num Macro Chains
0
Molecular Formula
C10H14O3
Molecular Formula
C10H14O3
Molecular Formula
C10H14O3
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.801
Admet Ext Hepatotoxic
-6.66652
Admet Unknown Alog P98
0
Molecular Surface Area
204.53
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
0.248
Admet Ext Ppb Applicability#Md
10.1208
Fda Maximum Daily Dose (Fdamdd)
0.037
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9358
Admet Ext Ppb Applicability#Mdpvalue
0.87344
Molecular Fractional Polar Surface Area
0.242
Admet Ext Hepatotoxic Applicability#Md
9.84906
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000031
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.123154
Quantitative Estimate Of Drug Likeness（Qed）
0.738