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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34982
- Core Entity Id
- 42069
- Source Entity Count
- 1
- Preferred Name
- Tetrahydromagnolol
- Name En
- Pubchem Id
- 5321851
- Smiles Canonical
- CCCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CCC)O
- Molecular Formula
- C18H22O2
- Molecular Weight
- 270.3720
- Inchikey
- OYAQUBKYAKSHOA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H22O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h7-12,19-20H,3-6H2,1-2H3
- Isomeric Smiles
- CCCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CCC)O
- Cas Id
- Ob Score
- 13.3358
- Mol Logp
- 4.6698
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8280
- Polar Surface Area
- 40.4600
- Molecular Volume
- 233.5800
- Alogp
- 5.6610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tetrahydromagnolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tetrahydromagnolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetrahydromagnolol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tetrahydromagnolol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetrahydromagnolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2'-dihydroxy-5,5'-dipropyl-biphenyl
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-hydroxy-5-propyl-phenyl)-4-propyl-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-hydroxy-5-propylphenyl)-4-propylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-hydroxy-5-propylphenyl)-4-propylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
20601-85-8
Role
alias
Source
TCMBank
Preferred
No
Name
20601-85-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
20601-85-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5,5'-Dipropyl-[1,1'-biphenyl]-2,2'-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,5'-Dipropyl-[1,1'-biphenyl]-2,2'-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5,5'-Dipropyl-[1,1'-biphenyl]-2,2'-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NT0WA
Role
alias
Source
TCMBank
Preferred
No
Name
AK558283
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030533113
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50428092
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL32362
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL32362
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL32362
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0J8666
Role
alias
Source
TCMBank
Preferred
No
Name
D09209
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30415784
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30415784
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30415784
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLO
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLO
Role
alias
Source
HERB_v2
Preferred
No
Name
MLO
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-561-199
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL662610
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL662610
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL662610
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC29227697
Role
alias
Source
TCMBank
Preferred
No
Name
[1,1'-Biphenyl]-2,2'-diol, 5,5'-dipropyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,1'-Biphenyl]-2,2'-diol, 5,5'-dipropyl-
Role
alias
Source
TCMBank
Preferred
No
Name
[1,1'-Biphenyl]-2,2'-diol, 5,5'-dipropyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
magnolignan
Role
alias
Source
TCMBank
Preferred
No
Name
tetrahydro-magnolol
Role
alias
Source
HERB_v2
Preferred
No
Name
tetrahydro-magnolol
Role
alias
Source
TCMBank
Preferred
No
Name
tetrahydro-magnolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
厚朴; 凹叶厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU PO; AO YE HOU PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Officinal Magnolia; Twolobed Officinal Mangolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,2'-dihydroxy-5,5'-dipropyl-biphenyl2-(2-hydroxy-5-propyl-phenyl)-4-propyl-phenol2-(2-hydroxy-5-propylphenyl)-4-propylphenol20601-85-85,5'-Dipropyl-[1,1'-biphenyl]-2,2'-diolAC1NT0WAAK558283AKOS030533113BDBM50428092CHEMBL32362CTK0J8666D09209DTXSID30415784MLOMolPort-044-561-199SCHEMBL662610ZINC29227697[1,1'-Biphenyl]-2,2'-diol, 5,5'-dipropyl-magnolignantetrahydro-magnolol厚朴; 凹叶厚朴HOU PO; AO YE HOU POOfficinal Magnolia; Twolobed Officinal Mangolia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046081
Npass
NPC138942
Tcmid
21058
Tcmsp
MOL003945
Sym Map
SMIT05944SMIT17899
Pub Chem
5321851
Tcmbank
TCMBANKIN018651TCMBANKIN053504
Etcm Ingredient
Tetrahydromagnolol
Itcmdb Generated
ITX-INGREDIENT-F43FEBD4CD84ITX-INGREDIENT-DC48A863C563
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.45804
Jy
2.49478
Bic
0.65657
Cic
1.19999
Phi
4.93579
Sic
0.72234
Log D
5.661
Sc 0
20
Sc 1
21
Sc 2
28
Alog P
5.661
Chi 0
14.5352
Chi 1
9.65139
Chi 2
8.21778
In Ch I
InChI=1S/C18H22O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h7-12,19-20H,3-6H2,1-2H3
Mol Wt
270.372
Pmi X
187.314
Energy
37.41
Sc 3 C
6
Sc 3 P
36
Smiles
CCCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CCC)O
Zagreb
98
Chi 3 C
1.15181
Chi 3 P
6.6771
Chi V 0
12.187
Chi V 1
7.2946
Chi V 2
5.203
Kappa 1
16.3719
Kappa 2
7.85204
Kappa 3
4.25
Mol Log P
4.669800000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
83.068
Chi 3 Ch
0
Dipole X
-0.34482
Dipole Y
-1.01221
Dipole Z
0.00032
Iac Mean
1.22169
In Ch Ikey
OYAQUBKYAKSHOA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
13.33582813.3358284513.336
Suppress
1
Tcm Name
厚朴; 凹叶厚朴
Admet Bbb
0.937
Chi V 3 C
0.50913
Chi V 3 P
3.48945
Es Sum D O
0
Es Sum T N
0
E Adj Equ
242.157
E Adj Mag
325.212
Hba Count
0
Hbd Count
2
Iac Total
51.3112
Jurs Rasa
0.87293
Jurs Rncg
0.26154
Jurs Rncs
7.62236
Jurs Rpcg
0.42228
Jurs Rpcs
3.26374
Jurs Rpsa
0.12706
Jurs Sasa
478.941
Jurs Tasa
418.082
Jurs Tpsa
60.859
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
83.6925
Shadow Xz
36.4224
Shadow Yz
30.3932
Shadow Nu
3.79662
Tcm Name2
HOU PO; AO YE HOU PO
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/8296.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
1.06932
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
20.181
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.7625
Kappa 2 Am
6.68691
Kappa 3 Am
3.48218
Num Hdonors
2
Num Chains
5
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
11.26
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.224
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
4.261
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-425.322
Jurs Dpsa 3
42.8737
Jurs Fnsa 1
0.94402
Jurs Fnsa 2
-1.30026
Jurs Fnsa 3
-0.08662
Jurs Fpsa 1
0.05597
Jurs Fpsa 2
0.0105
Jurs Fpsa 3
0.0029
Jurs Pnsa 1
452.131
Jurs Pnsa 2
-622.746
Jurs Pnsa 3
-41.4832
Jurs Ppsa 1
26.8094
Jurs Ppsa 3
1.39048
Jurs Wnsa 1
216.544
Jurs Wnsa 2
-298.259
Jurs Wnsa 3
-19.868
Jurs Wpsa 1
12.8401
Jurs Wpsa 3
0.66595
Num Pi Bonds
0
Tcm Name En
Officinal Magnolia; Twolobed Officinal Mangolia
Admet Psa 2 D
41.631
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.072
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
2
Admet Alog P98
5.661
Admet Ext Ppb
0.499521
Drug Likeness
0.828
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
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
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
2.70531
Shadow Xyfrac
0.59048
Shadow Xzfrac
0.82905
Shadow Yzfrac
0.81414
Strain Energy
33.38
Es Count Ss Ch2
4
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
270.162
Molecular Sasa
503.65
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9149
Shadow Ylength
10.9745
Shadow Zlength
3.40167
Admet Bbb Level
0
Isomeric Smiles
CCCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CCC)O
Molecular Savol
438.693
Molecule Weight
270.4
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.10331
Admet Solubility
-4.958
Canonical Smiles
CCCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CCC)O
Herb Alias Names
20601-85-82-(2-hydroxy-5-propylphenyl)-4-propylphenol[1,1'-Biphenyl]-2,2'-diol, 5,5'-dipropyl-tetrahydro-magnololCHEMBL323625,5'-Dipropyl-[1,1'-biphenyl]-2,2'-diolMLOSCHEMBL662610DTXSID30415784
Minimized Energy
4.03
Molecular Weight
270.160
Molecular Volume
233.58
Molecular Weight
270.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H22O2
Molecular Formula
C18H22O2
Molecular Formula
C18H22O2
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5944.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.385
Admet Ext Hepatotoxic
0.114786
Admet Unknown Alog P98
0
Molecular Surface Area
299.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.174
Admet Ext Ppb Applicability#Md
8.18123
Fda Maximum Daily Dose (Fdamdd)
0.469
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6437
Admet Ext Ppb Applicability#Mdpvalue
0.999959
Molecular Fractional Polar Surface Area
0.134
Admet Ext Hepatotoxic Applicability#Md
7.33363
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.041933
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.983602
Quantitative Estimate Of Drug Likeness（Qed）
0.828