Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12290
- Core Entity Id
- 16830
- Source Entity Count
- 1
- Preferred Name
- Beta 2-bisabolene
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3510
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.1340
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 0.0000
- Molecular Volume
- 199.9600
- Alogp
- 5.1340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta 2-bisabolene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta 2-bisabolene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta 2-Bisabolene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta 2-bisabolene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β2-bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
β2-bisabolene
Role
alias
Source
TCMBank
Preferred
No
Name
β2-bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
β2-bisabolene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017942
Tcmid
241330663
Tcmbank
TCMBANKIN044738
Etcm Ingredient
beta 2-Bisabolene
Itcmdb Generated
ITX-INGREDIENT-FA96409414EB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32323
Jx
2.34715
Jy
2.34715
Bic
0.79695
Cic
0.58365
Phi
4.87247
Sic
0.8506
Log D
5.134
Sc 0
15
Sc 1
15
Sc 2
19
Alog P
5.134
Chi 0
11.2591
Chi 1
7.09222
Chi 2
6.32198
Pmi X
30.4004
Energy
1.57
Sc 3 C
4
Sc 3 P
20
Zagreb
68
Chi 3 C
1.09929
Chi 3 P
4.30619
Chi V 0
10.4223
Chi V 1
6.08655
Chi V 2
5.02442
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
5.03999
Sc 3 Ch
0
Alog P Mr
70.549
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
Is Chiral
0
Admet Bbb
1.433
Chi V 3 C
0.78656
Chi V 3 P
3.14737
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.12019
Jurs Rncs
5.39948
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
425.811
Jurs Tasa
425.811
Jurs Tpsa
0
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
66.9592
Shadow Xz
46.9057
Shadow Yz
20.8148
Shadow Nu
3.55384
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/920.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2903
Kappa 2 Am
5.94671
Kappa 3 Am
4.50516
Num Chains
4
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
4.219
Es Sum Dds N
0
Es Sum Ds Ch
7.013
Es Sum Dss C
2.825
Es Sum S Ch3
6.605
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-425.811
Jurs Dpsa 3
24.3207
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.82547
Jurs Fnsa 3
-0.05712
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
425.811
Jurs Pnsa 2
-351.49
Jurs Pnsa 3
-24.3207
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
181.315
Jurs Wnsa 2
-149.668
Jurs Wnsa 3
-10.356
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Admet Psa 2 D
0
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.92
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.415
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
5.134
Admet Ext Ppb
3.22018
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.69376
Shadow Xyfrac
0.66431
Shadow Xzfrac
0.7492
Shadow Yzfrac
0.73389
Strain Energy
0.28
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
441.248
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9163
Shadow Ylength
6.75733
Shadow Zlength
4.19723
Admet Bbb Level
0
Molecular Savol
378.196
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.832432
Admet Solubility
-5.326
Herb Alias Names
β2-bisabolene
Minimized Energy
1.29
Molecular Weight
204.190
Molecular Volume
199.96
Molecular Weight
204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.737
Admet Ext Hepatotoxic
-9.51842
Admet Unknown Alog P98
0
Molecular Surface Area
258.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.03473
Fda Maximum Daily Dose (Fdamdd)
0.492
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3643
Admet Ext Ppb Applicability#Mdpvalue
0.996211
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.61582
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.066873
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.958734
Quantitative Estimate Of Drug Likeness（Qed）
0.572