Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6314
- Core Entity Id
- 10199
- Source Entity Count
- 1
- Preferred Name
- 4-phenylbicyclo[2,2,2]octan-1-ol
- Name En
- Pubchem Id
- 327096
- Smiles Canonical
- C1CC2(CCC1(CC2)C3=CC=CC=C3)O
- Molecular Formula
- C14H18O
- Molecular Weight
- 202.2970
- Inchikey
- KKATZNUAUKDUIL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H18O/c15-14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-5,15H,6-11H2
- Isomeric Smiles
- C1CC2(CCC1(CC2)C3=CC=CC=C3)O
- Cas Id
- 2001-62-9
- Ob Score
- 25.0670
- Mol Logp
- 3.0233
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7420
- Polar Surface Area
- 20.2300
- Molecular Volume
- 171.4900
- Alogp
- 2.8910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Phenylbicyclo[2,2,2]Octan-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Phenylbicyclo[2,2,2]octan-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Phenylbicyclo[2.2.2]octan-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-phenylbicyclo[2,2,2]octan-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-phenylbicyclo[2,2,2]octan-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Hydroxy-4-phenylbicyclo[2.2.2]octane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-4-phenylbicyclo[2.2.2]octane
Role
alias
Source
HERB_v2
Preferred
No
Name
2001-62-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2001-62-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Phenyl-bicyclo[2.2.2]octan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Phenylbicyclo[2.2.2]octan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[2.2.2]octan-1-ol, 4-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[2.2.2]octan-1-ol, 4-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20316190
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20316190
Role
alias
Source
HERB_v2
Preferred
No
Name
KKATZNUAUKDUIL-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
KKATZNUAUKDUIL-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC300597
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC300597
Role
alias
Source
itcmdb_public
Preferred
No
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Phenylbicyclo[2.2.2]octan-1-ol五味子WU WEI ZIChinese Magnoliavine1-Hydroxy-4-phenylbicyclo[2.2.2]octane2001-62-94-Phenyl-bicyclo[2.2.2]octan-1-olBicyclo[2.2.2]octan-1-ol, 4-phenyl-DTXSID20316190KKATZNUAUKDUIL-UHFFFAOYSA-NNSC300597五味子(北五味子)Chinese MagnoIiavine
Cross References
Trusted external identifiers retained for this final record.
Cas
2001-62-9
Herb
HBIN010814HBIN010815
Npass
NPC67482
Tcmid
1708231782
Tcmsp
MOL008389
Sym Map
SMIT01010
Pub Chem
327096
Tcmbank
TCMBANKIN005313TCMBANKIN018003TCMBANKIN058589
Etcm Ingredient
4-Phenylbicyclo[2,2,2]octan-1-ol
Itcmdb Generated
ITX-INGREDIENT-332CCCF2167EITX-INGREDIENT-FFF53C33D339ITX-INGREDIENT-E12367238AA8
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.42257
Jx
1.92501
Jy
1.93903
Bic
0.56053
Cic
1.48431
Phi
1.93444
Sic
0.62007
Log D
2.891
Sc 0
15
Sc 1
17
Sc 2
26
Type
Other ingredients
Alog P
2.891
Chi 0
10.3555
Chi 1
7.22649
Chi 2
7.00796
In Ch I
InChI=1S/C14H18O/c15-14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-5,15H,6-11H2
Mol Wt
202.297
Pmi X
41.64
Cas Id
2001-62-9
Energy
117.58
Sc 3 C
9
Sc 3 P
35
Smiles
c1([H])c([H])c([H])c(C23C([H])([H])C([H])([H])C(C([H])([H])C2([H])[H])(O[H])C([H])([H])C3([H])[H])c([H])c1[H]
Zagreb
86
Chi 3 C
1.6809
Chi 3 P
6.15053
Chi V 0
9.0766
Chi V 1
6.00561
Chi V 2
5.37069
Kappa 1
10.173
Kappa 2
3.5
Kappa 3
1.64571
Mol Log P
3.023300000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
61.151
Chi 3 Ch
0
Dipole X
-0.76376
Dipole Y
1.29953
Dipole Z
-0.33514
Iac Mean
1.15464
In Ch Ikey
KKATZNUAUKDUIL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.06725.06744092
Suppress
0
Tcm Name
五味子
Admet Bbb
0.41
Chi V 3 C
1.14729
Chi V 3 P
4.59289
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
0
Hbd Count
0
Iac Total
38.1034
Jurs Rasa
0.91126
Jurs Rncg
0.41867
Jurs Rncs
12.9195
Jurs Rpcg
1
Jurs Rpcs
15.6992
Jurs Rpsa
0.08873
Jurs Sasa
347.74
Jurs Tasa
316.882
Jurs Tpsa
30.8581
Num Atoms
15
Num Bonds
17
Num Rings
4
Shadow Xy
49.8598
Shadow Xz
40.6968
Shadow Yz
24.741
Shadow Nu
1.70112
Tcm Name2
WU WEI ZI
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2007_3d_all/17096.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.54416
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
10.179
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.40914
Kappa 2 Am
3.08388
Kappa 3 Am
1.41011
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.881
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.492
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-316.342
Jurs Dpsa 3
26.8889
Jurs Fnsa 1
0.95485
Jurs Fnsa 2
-0.88888
Jurs Fnsa 3
-0.0744
Jurs Fpsa 1
0.04514
Jurs Fpsa 2
0.00293
Jurs Fpsa 3
0.00293
Jurs Pnsa 1
332.041
Jurs Pnsa 2
-309.099
Jurs Pnsa 3
-25.8686
Jurs Ppsa 1
15.6992
Jurs Ppsa 3
1.02027
Jurs Wnsa 1
115.464
Jurs Wnsa 2
-107.486
Jurs Wnsa 3
-8.99558
Jurs Wpsa 1
5.45924
Jurs Wpsa 3
0.35479
Num Pi Bonds
0
Tcm Name En
Chinese Magnoliavine
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.527
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.085
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.891
Admet Ext Ppb
-1.23051
Drug Likeness
0.742
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
15
Organic Count
15
Rad Of Gyration
1.95075
Shadow Xyfrac
0.77419
Shadow Xzfrac
0.62676
Shadow Yzfrac
0.64818
Strain Energy
16.5
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
202.136
Molecular Sasa
384.049
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4669
Shadow Ylength
6.15293
Shadow Zlength
6.20347
Admet Bbb Level
1
Isomeric Smiles
C1CC2(CCC1(CC2)C3=CC=CC=C3)O
Molecular Savol
332.06
Molecule Weight
202.32
Num Atom Classes
9
Num Bridge Bonds
9
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.13693
Admet Solubility
-3.408
Canonical Smiles
C1CC2(CCC1(CC2)C3=CC=CC=C3)O
Herb Alias Names
Bicyclo[2.2.2]octan-1-ol, 4-phenyl-4-Phenylbicyclo[2.2.2]octan-1-ol2001-62-91-Hydroxy-4-phenylbicyclo[2.2.2]octaneNSC300597Bicyclo[2.2.2]octan-1-ol,4-phenyl-DTXSID20316190KKATZNUAUKDUIL-UHFFFAOYSA-N4-Phenyl-bicyclo[2.2.2]octan-1-olNSC-300597
Minimized Energy
101.08
Molecular Weight
202.140
Molecular Volume
171.49
Molecular Weight
202.292
Molecule Formula
C14H18O
Num Macro Chains
0
Molecular Formula
C14H18O
Molecular Formula
C14H18O
Molecular Formula
C14H18O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.991
Admet Ext Hepatotoxic
-5.32526
Admet Unknown Alog P98
0
Molecular Surface Area
214.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.135
Admet Ext Ppb Applicability#Md
6.57975
Fda Maximum Daily Dose (Fdamdd)
0.678
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.57319
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.094
Admet Ext Hepatotoxic Applicability#Md
8.19189
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.557778
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.828299
Quantitative Estimate Of Drug Likeness（Qed）
0.742