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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
- 22663
- Core Entity Id
- 28376
- Source Entity Count
- 1
- Preferred Name
- Isohomogenol
- Name En
- Pubchem Id
- 637776
- Smiles Canonical
- CC=CC1=CC(=C(C=C1)OC)OC
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.2310
- Inchikey
- NNWHUJCUHAELCL-SNAWJCMRSA-N
- Inchi
- InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+
- Isomeric Smiles
- C/C=C/C1=CC(=C(C=C1)OC)OC
- Cas Id
- 93-16-3
- Ob Score
- 32.6110
- Mol Logp
- 2.7369
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7080
- Polar Surface Area
- 18.4600
- Molecular Volume
- 153.3200
- Alogp
- 2.7510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isohomogenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isohomogenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isohomogenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isohomogenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl Isoeugenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl isoeugenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl isoeugenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl isoeugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-Propenylveratrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Propenylveratrole
Role
alias
Source
HERB_v2
Preferred
No
Name
4-trans-Propenylveratrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-trans-Propenylveratrole
Role
alias
Source
HERB_v2
Preferred
No
Name
6379-72-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6379-72-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
93-16-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
93-16-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Isohomogenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isohomogenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomethyleugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomethyleugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylisoeugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylisoeugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-4-Propenylveratrole
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-4-Propenylveratrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Methylisoeugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Methylisoeugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl Isoeugenol肉豆蔻Myristica fragrans4-Propenylveratrole4-trans-Propenylveratrole6379-72-293-16-3IsomethyleugenolMethylisoeugenoltrans-4-Propenylveratroletrans-Methylisoeugenol14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
93-16-3
Herb
HBIN030729HBIN030806HBIN030941HBIN035276
Npass
NPC301043NPC310905
Tcmid
145221452323414344193865539589
Tcmsp
MOL003521MOL003555
Sym Map
SMIT01738SMIT02467SMIT05580SMIT05610SMIT16650
Tcm Id
272233925304
Pub Chem
637776
Tcmbank
TCMBANKIN018312TCMBANKIN059440
Itcmdb Generated
ITX-INGREDIENT-1A3FBC60F9D2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
2.94984
Jy
3.08282
Bic
0.75476
Cic
0.61538
Phi
3.6765
Sic
0.83369
Log D
2.751
Sc 0
13
Sc 1
13
Sc 2
16
Type
Other ingredients
Alog P
2.751
Chi 0
9.68179
Chi 1
6.31239
Chi 2
4.8044
In Ch I
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+
Mol Wt
178.231
Pmi X
52.1425
Cas Id
93-16-3
Energy
12.84
Sc 3 C
3
Sc 3 P
20
Smiles
CC=CC1=CC(=C(C=C1)OC)OCO(C([H])([H])[H])c1c([H])c([H])c(\C([H])=C([H])\C([H])([H])[H])c([H])c1OC([H])([H])[H]
Zagreb
58
37 Flag
37
Chi 3 C
0.53745
Chi 3 P
3.99413
Chi V 0
8.20324
Chi V 1
4.16213
Chi V 2
2.61442
C Count
11
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
3
Mol Log P
2.736900000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
54.344
Chi 3 Ch
0
Dipole X
1.35791
Dipole Y
-0.35741
Dipole Z
-8e-05
Iac Mean
1.29723
In Ch Ikey
NNWHUJCUHAELCL-SNAWJCMRSA-N
Is Chiral
0
Ob Score
32.61132.611441832.61144274.20674.2061671
Suppress
0
Tcm Name
肉豆蔻
Admet Bbb
0.414
Chi V 3 C
0.21407
Chi V 3 P
1.76671
Es Sum D O
0
Es Sum T N
0
E Adj Equ
118.318
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
35.0252
Jurs Rasa
0.89896
Jurs Rncg
0.34254
Jurs Rncs
6.16603
Jurs Rpcg
0.35728
Jurs Rpcs
2.24361
Jurs Rpsa
0.10103
Jurs Sasa
360.558
Jurs Tasa
324.128
Jurs Tpsa
36.4297
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
56.1712
Shadow Xz
33.527
Shadow Yz
22.5948
Shadow Nu
3.53809
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/methyl isoeugenol.mol2
Chi V 3 Ch
0
Dipole Mag
1.40416
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
0
Es Sum Ss O
10.284
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.96417
Kappa 2 Am
4.79663
Kappa 3 Am
2.40685
Num Hdonors
0
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
5.827
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.633
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.003
Es Sum Dss C
0
Es Sum S Ch3
5.251
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-80.8705
Jurs Dpsa 3
28.5504
Jurs Fnsa 1
0.61214
Jurs Fnsa 2
-0.61929
Jurs Fnsa 3
-0.06049
Jurs Fpsa 1
0.38785
Jurs Fpsa 2
0.11438
Jurs Fpsa 3
0.01869
Jurs Pnsa 1
220.714
Jurs Pnsa 2
-223.289
Jurs Pnsa 3
-21.808
Jurs Ppsa 1
139.844
Jurs Ppsa 3
6.74241
Jurs Wnsa 1
79.5802
Jurs Wnsa 2
-80.5085
Jurs Wnsa 3
-7.86306
Jurs Wpsa 1
50.4217
Jurs Wpsa 3
2.43103
Num Pi Bonds
0
Tcm Name En
Myristica fragrans
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
17.86
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
2
Num H Donors
0
Admet Alog P98
2.751
Admet Ext Ppb
2.39753
Drug Likeness
0.708
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
3
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.92697
Shadow Xyfrac
0.56323
Shadow Xzfrac
0.81967
Shadow Yzfrac
0.80158
Strain Energy
14.78
Es Count Ss Ch2
0
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
178.099
Molecular Sasa
382.617
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0299
Shadow Ylength
8.29019
Shadow Zlength
3.40011
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C=C/C1=CC(=C(C=C1)OC)OC
Molecular Savol
334.675
Molecule Weight
178.25
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.08319
Admet Solubility
-3.201
Canonical Smiles
CC=CC1=CC(=C(C=C1)OC)OC
Herb Alias Names
Methylisoeugenol93-16-3trans-MethylisoeugenolMethyl isoeugenolIsomethyleugenol6379-72-24-trans-Propenylveratrole4-Propenylveratroletrans-4-Propenylveratrole
Minimized Energy
-1.94
Molecular Volume
153.32
Molecular Weight
178.228178.23 g/mol
Num Macro Chains
0
Molecular Formula
C11H14O2
Molecular Formula
C11H14O2
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
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.056
Admet Ext Hepatotoxic
-9.28907
Admet Unknown Alog P98
0
Molecular Surface Area
214.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
18.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.075
Admet Ext Ppb Applicability#Md
9.23425
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1982
Admet Ext Ppb Applicability#Mdpvalue
0.991413
Molecular Fractional Polar Surface Area
0.086
Admet Ext Hepatotoxic Applicability#Md
8.7266
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001913
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.595918