Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15097
- Core Entity Id
- 19945
- Source Entity Count
- 1
- Preferred Name
- Coniferol
- Name En
- Pubchem Id
- 1549095
- Smiles Canonical
- COc1cc(/C=C/CO)ccc1O
- Molecular Formula
- C10H12O3
- Molecular Weight
- 180.2030
- Inchikey
- JMFRWRFFLBVWSI-NSCUHMNNSA-N
- Inchi
- InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/CO)O
- Cas Id
- 458-35-5
- Ob Score
- 44.8849
- Mol Logp
- 1.4063
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7390
- Polar Surface Area
- 49.6900
- Molecular Volume
- 146.8000
- Alogp
- 1.4340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coniferol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coniferol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coniferol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coniferol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coniferyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coniferyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
coniferyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
coniferyl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eucommia ulmoides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-Coniferyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Coniferyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
32811-40-8
Role
alias
Source
HERB_v2
Preferred
No
Name
32811-40-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-methoxycinnamic alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-3-methoxycinnamic alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
458-35-5
Role
alias
Source
HERB_v2
Preferred
No
Name
458-35-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CONIFERYL ALCOHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
CONIFERYL ALCOHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coniferol
Role
alias
Source
HERB_v2
Preferred
No
Name
Coniferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coniferyl alcohol, E-
Role
alias
Source
HERB_v2
Preferred
No
Name
Coniferyl alcohol, E-
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Hydroxyisoeugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Hydroxyisoeugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Coniferyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Coniferyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
trans-coniferyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天门冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Asparagus cochinchinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl), (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
223735_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
27740_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3-Hydroxy-1-propenyl)-2-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3-hydroxyprop-1-enyl)-2-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3-methoxycinnamyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
C00590
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17745
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_201369
Role
alias
Source
TCMBank
Preferred
No
Name
ST5330606
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01532693
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01532694
Role
alias
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Coniferyl alcohol杜仲Eucommia ulmoides(E)-Coniferyl alcohol32811-40-84-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol4-Hydroxy-3-methoxycinnamic alcohol458-35-5Coniferyl alcohol, E-gamma-Hydroxyisoeugenoltrans-Coniferyl alcohol13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal天门冬Asparagus cochinchinensis2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl), (E)-2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-223735_ALDRICH27740_FLUKA4-(3-Hydroxy-1-propenyl)-2-methoxyphenol4-(3-hydroxyprop-1-enyl)-2-methoxyphenol4-Hydroxy-3-methoxycinnamyl alcohol4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenol4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenolC00590CHEBI:17745Oprea1_201369ST5330606ZINC01532693ZINC015326944.补阴药(17-17)yin-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
458-35-5
Herb
HBIN021357HBIN021359HBIN046744
Npass
NPC139617NPC248355
Tcmid
331663982
Tcmsp
MOL002650
Sym Map
SMIT04854
Pub Chem
1549095
Tcmbank
TCMBANKIN042306TCMBANKIN038525TCMBANKIN061586
Etcm Ingredient
Coniferolconiferyl alcohol
Itcmdb Generated
ITX-INGREDIENT-261A3622003AITX-INGREDIENT-2F99D34DB840ITX-INGREDIENT-5B4847094151ITX-INGREDIENT-2B9A0635D0AE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
2.83379
Jy
2.95272
Bic
0.83003
Cic
0.30769
Phi
3.63843
Sic
0.91684
Log D
1.432
Sc 0
13
Sc 1
13
Sc 2
16
Type
Other ingredients
Alog P
1.434
Chi 0
9.68179
Chi 1
6.27438
Chi 2
4.96691
In Ch I
InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
Mol Wt
180.203
Pmi X
49.8496
Cas Id
458-35-5
Energy
13.99
Sc 3 C
3
Sc 3 P
19
Smiles
c1(\C([H])=C([H])\C([H])([H])O[H])c([H])c(OC([H])([H])[H])c(O[H])c([H])c1[H]
Zagreb
58
37 Flag
37
Chi 3 C
0.60649
Chi 3 P
3.96138
Chi V 0
7.39653
Chi V 1
3.92049
Chi V 2
2.51622
C Count
10
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
3.32409
Mol Log P
1.4063
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
51.349
Chi 3 Ch
0
Dipole X
-1.46482
Dipole Y
0.57352
Dipole Z
-0.00042
Iac Mean
1.4041
In Ch Ikey
JMFRWRFFLBVWSI-NSCUHMNNSA-N
Is Chiral
0
Ob Score
44.8848729344.885
Suppress
0
Tcm Name
杜仲
Admet Bbb
-0.511
Chi V 3 C
0.2197
Chi V 3 P
1.61948
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
35.1027
Jurs Rasa
0.6618
Jurs Rncg
0.29312
Jurs Rncs
15.9547
Jurs Rpcg
0.33837
Jurs Rpcs
2.28834
Jurs Rpsa
0.33819
Jurs Sasa
355.465
Jurs Tasa
235.247
Jurs Tpsa
120.218
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
54.5347
Shadow Xz
32.0472
Shadow Yz
22.6053
Shadow Nu
3.42284
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/杜仲/Structure/coniferyl alcohol.mol2
Reference
660, 3009
Chi V 3 Ch
0
Dipole Mag
1.57309
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
17.803
Es Sum Ss O
4.919
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.92445
Kappa 2 Am
4.76597
Kappa 3 Am
2.6616
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
4.987
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.423
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.368
Es Sum Dss C
0
Es Sum S Ch3
1.494
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-126.498
Jurs Dpsa 3
56.4008
Jurs Fnsa 1
0.67793
Jurs Fnsa 2
-0.90717
Jurs Fnsa 3
-0.14055
Jurs Fpsa 1
0.32206
Jurs Fpsa 2
0.10003
Jurs Fpsa 3
0.01811
Jurs Pnsa 1
240.981
Jurs Pnsa 2
-322.464
Jurs Pnsa 3
-49.9599
Jurs Ppsa 1
114.483
Jurs Ppsa 3
6.44089
Jurs Wnsa 1
85.6602
Jurs Wnsa 2
-114.624
Jurs Wnsa 3
-17.759
Jurs Wpsa 1
40.6948
Jurs Wpsa 3
2.28951
Num Pi Bonds
0
Tcm Name En
Eucommia ulmoides
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
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
0.003
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
1.434
Admet Ext Ppb
-2.95757
Drug Likeness
0.739
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
2
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
12
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.15746
Shadow Xyfrac
0.56497
Shadow Xzfrac
0.80979
Shadow Yzfrac
0.80158
Strain Energy
15.64
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
180.079
Molecular Sasa
370.986
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6386
Shadow Ylength
8.29364
Shadow Zlength
3.40028
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/CO)O
Molecular Savol
326.721
Molecule Weight
180.22
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.89635
Admet Solubility
-1.108
Canonical Smiles
COC1=C(C=CC(=C1)C=CCO)O
Herb Alias Names
CONIFERYL ALCOHOL458-35-532811-40-84-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol(E)-Coniferyl alcoholtrans-Coniferyl alcoholgamma-HydroxyisoeugenolConiferyl alcohol, E-4-Hydroxy-3-methoxycinnamic alcohol
Minimized Energy
-1.65
Molecular Weight
180.080
Molecular Volume
146.8
Molecular Weight
180.2
Num Macro Chains
0
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.885
Admet Ext Hepatotoxic
-8.59792
Admet Unknown Alog P98
0
Molecular Surface Area
200.22
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
0.252
Admet Ext Ppb Applicability#Md
11.2211
Fda Maximum Daily Dose (Fdamdd)
0.090
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6783
Admet Ext Ppb Applicability#Mdpvalue
0.374039
Molecular Fractional Polar Surface Area
0.248
Admet Ext Hepatotoxic Applicability#Md
10.8092
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.039494
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.011169
Quantitative Estimate Of Drug Likeness（Qed）
0.739