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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22745
- Core Entity Id
- 28465
- Source Entity Count
- 1
- Preferred Name
- Isomagnolol
- Name En
- Pubchem Id
- 159137
- Smiles Canonical
- C=CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)CC=C)O
- Molecular Formula
- C18H18O2
- Molecular Weight
- 266.3400
- Inchikey
- ROPDWYIWHWKVLI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H18O2/c1-3-5-14-7-10-16(11-8-14)20-18-13-15(6-4-2)9-12-17(18)19/h3-4,7-13,19H,1-2,5-6H2
- Isomeric Smiles
- C=CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)CC=C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.6415
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7720
- Polar Surface Area
- 29.4600
- Molecular Volume
- 214.0300
- Alogp
- 5.1630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isomagnolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomagnolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isomagnolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isomagnolol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isomagnolol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-allyl-2-(4-allylphenoxy)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-allyl-2-(4-allylphenoxy)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-prop-2-enyl-2-(4-prop-2-enylphenoxy)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-prop-2-enyl-2-(4-prop-2-enylphenoxy)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
87688-90-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
87688-90-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34955
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34955
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763732
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763732
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL183320
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL183320
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10236555
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10236555
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2564
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2564
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4-(2-propenyl)-2-(4-(2-propenyl)phenoxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4-(2-propenyl)-2-(4-(2-propenyl)phenoxy)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-allyl-2-(4-allylphenoxy)phenol4-prop-2-enyl-2-(4-prop-2-enylphenoxy)phenol87688-90-2AC-34955AKOS040763732CHEMBL183320DTXSID10236555HY-N2564Phenol, 4-(2-propenyl)-2-(4-(2-propenyl)phenoxy)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030914
Npass
NPC86947
Tcmid
11516
Sym Map
SMIT24696
Pub Chem
159137
Tcmbank
TCMBANKIN046807
Etcm Ingredient
Isomagnolol
Itcmdb Generated
ITX-INGREDIENT-961EED7B49FEITX-INGREDIENT-A4ACEC21BAD0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28418
Jx
2.19368
Jy
2.25377
Bic
0.67603
Cic
1.03774
Phi
4.88018
Sic
0.75988
Log D
5.162
Sc 0
20
Sc 1
21
Sc 2
27
Type
Other ingredients
Alog P
5.163
Chi 0
14.372
Chi 1
9.72387
Chi 2
8.12815
In Ch I
InChI=1S/C18H18O2/c1-3-5-14-7-10-16(11-8-14)20-18-13-15(6-4-2)9-12-17(18)19/h3-4,7-13,19H,1-2,5-6H2
Mol Wt
266.3399999999999
Pmi X
172.55
Energy
28.7
Sc 3 C
5
Sc 3 P
33
Smiles
C=CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)CC=C)O
Zagreb
96
37 Flag
37
Chi 3 C
1.01474
Chi 3 P
6.39241
Chi V 0
11.38
Chi V 1
6.53135
Chi V 2
4.53714
C Count
18
Kappa 1
16.3719
Kappa 2
8.44444
Kappa 3
5.05785
Mol Log P
4.641500000000004
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
82.567
Chi 3 Ch
0
Dipole X
-2.65468
Dipole Y
2.15935
Dipole Z
0.00031
Iac Mean
1.24484
In Ch Ikey
ROPDWYIWHWKVLI-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
0.971
Chi V 3 C
0.42721
Chi V 3 P
2.91055
Es Sum D O
0
Es Sum T N
0
E Adj Equ
236.535
E Adj Mag
310.764
Hba Count
1
Hbd Count
1
Iac Total
47.3039
Jurs Rasa
0.8719
Jurs Rncg
0.24948
Jurs Rncs
11.9223
Jurs Rpcg
0.37816
Jurs Rpcs
2.83145
Jurs Rpsa
0.12809
Jurs Sasa
466.759
Jurs Tasa
406.972
Jurs Tpsa
59.7876
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
83.919
Shadow Xz
36.5883
Shadow Yz
28.8263
Shadow Nu
3.8014
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/17.温里药(11-13)/八角茴香/structure/isomagnolol.mol2
Chi V 3 Ch
0
Dipole Mag
3.422
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
9.87
Es Sum Ss O
5.764
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.2533
Kappa 2 Am
6.84777
Kappa 3 Am
3.91485
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
13.088
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.469
Es Sum Aas N
0
Es Sum D Ch2
7.436
Es Sum Dds N
0
Es Sum Ds Ch
3.668
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-423.768
Jurs Dpsa 3
47.1547
Jurs Fnsa 1
0.95394
Jurs Fnsa 2
-1.36944
Jurs Fnsa 3
-0.09647
Jurs Fpsa 1
0.04605
Jurs Fpsa 2
0.01366
Jurs Fpsa 3
0.00455
Jurs Pnsa 1
445.263
Jurs Pnsa 2
-639.195
Jurs Pnsa 3
-45.0264
Jurs Ppsa 1
21.4958
Jurs Ppsa 3
2.12829
Jurs Wnsa 1
207.831
Jurs Wnsa 2
-298.35
Jurs Wnsa 3
-21.0165
Jurs Wpsa 1
10.0334
Jurs Wpsa 3
0.9934
Num Pi Bonds
0
Admet Psa 2 D
29.745
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.534
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
1
Admet Alog P98
5.164
Admet Ext Ppb
0.317228
Drug Likeness
0.772
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
2
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
0
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
18
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
2.85547
Shadow Xyfrac
0.62293
Shadow Xzfrac
0.83247
Shadow Yzfrac
0.81341
Strain Energy
26.97
Es Count Ss Ch2
2
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
266.131
Molecular Sasa
495.849
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9258
Shadow Ylength
10.4223
Shadow Zlength
3.40026
Admet Bbb Level
0
Isomeric Smiles
C=CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)CC=C)O
Molecular Savol
437.879
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
1.83007
Admet Solubility
-4.969
Canonical Smiles
C=CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)CC=C)O
Herb Alias Names
87688-90-2Phenol, 4-(2-propenyl)-2-(4-(2-propenyl)phenoxy)-4-prop-2-enyl-2-(4-prop-2-enylphenoxy)phenolCHEMBL183320DTXSID102365554-allyl-2-(4-allylphenoxy)phenolHY-N2564AKOS040763732AC-34955
Minimized Energy
1.73
Molecular Weight
266.130
Molecular Volume
214.03
Molecular Weight
266.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H18O2
Molecular Formula
C18H18O2
Molecular Formula
C18H18O2
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.365
Admet Ext Hepatotoxic
-2.9956
Admet Unknown Alog P98
0
Molecular Surface Area
287.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.117
Admet Ext Ppb Applicability#Md
8.97201
Fda Maximum Daily Dose (Fdamdd)
0.851
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6024
Admet Ext Ppb Applicability#Mdpvalue
0.997121
Molecular Fractional Polar Surface Area
0.102
Admet Ext Hepatotoxic Applicability#Md
9.04524
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006809
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.434297
Quantitative Estimate Of Drug Likeness（Qed）
0.772