Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12328
- Core Entity Id
- 16872
- Source Entity Count
- 1
- Preferred Name
- Beta-bisabolene
- Name En
- Pubchem Id
- 10104370
- Smiles Canonical
- C=C(CCC=C(C)C)[C@@H]1CC=C(C)CC1
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- XZRVRYFILCSYSP-OAHLLOKOSA-N
- Inchi
- InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1
- Isomeric Smiles
- CC1=CC[C@H](CC1)C(=C)CCC=C(C)C
- Cas Id
- 495-61-4
- Ob Score
- Mol Logp
- 5.0354
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5630
- Polar Surface Area
- 0.0000
- Molecular Volume
- 206.4800
- Alogp
- 5.3290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Bisabolene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-bisabolene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-bisabolene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Bisabolene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-bisabolene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-beta-bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-beta-bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-1-Methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-1-Methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-beta-bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-beta-bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-61-4
Role
alias
Source
HERB_v2
Preferred
No
Name
495-61-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
S19BRC22QA
Role
alias
Source
itcmdb_public
Preferred
No
Name
S19BRC22QA
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S19BRC22QA
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S19BRC22QA
Role
alias
Source
HERB_v2
Preferred
No
Name
l-beta-Bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
l-beta-Bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香橼Citrus medica LXIANG YUAN(-)-beta-bisabolene(S)-1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene(S)-1-Methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene(S)-beta-bisabolene495-61-4S19BRC22QAUNII-S19BRC22QAl-beta-Bisabolene5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
495-61-4
Herb
HBIN017987HBIN002333
Npass
NPC297643
Tcmid
2407024123432235856
Tcmsp
MOL000968MOL001171MOL002972MOL010553
Sym Map
SMIT00446SMIT03454SMIT05119SMIT18515
Tcm Id
6317
Pub Chem
10104370
Tcmbank
TCMBANKIN038560TCMBANKIN059983
Etcm Ingredient
beta-Bisabolene
Itcmdb Generated
ITX-INGREDIENT-3877AA66AB9AITX-INGREDIENT-B73C54BEA4F4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18989
Jx
2.32222
Jy
2.32222
Bic
0.76497
Cic
0.71699
Phi
4.87247
Sic
0.81648
Log D
5.329
Sc 0
15
Sc 1
15
Sc 2
19
Alog P
5.329
Chi 0
11.2591
Chi 1
7.09222
Chi 2
6.32198
In Ch I
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1
Mol Wt
204.357
Pmi X
32.4582
Cas Id
495-61-4
Energy
1.9
Sc 3 C
4
Sc 3 P
20
Smiles
C1([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])=C1C([H])([H])[H]
Zagreb
68
37 Flag
37
Chi 3 C
1.09929
Chi 3 P
4.30619
Chi V 0
10.4747
Chi V 1
6.05967
Chi V 2
5.00017
C Count
15
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
5.03999
Mol Log P
5.035400000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
70.282
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
XZRVRYFILCSYSP-OAHLLOKOSA-N
Is Chiral
0
Ob Score
24.58781858;20.3015875329.58966171
Suppress
1
Tcm Name
香橼
Admet Bbb
1.493
Chi V 3 C
0.78147
Chi V 3 P
3.23335
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
0.12251
Jurs Rncs
5.50394
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
426.777
Jurs Tasa
426.777
Jurs Tpsa
0
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
67.5702
Shadow Xz
45.9735
Shadow Yz
20.4994
Shadow Nu
3.66529
Tcm Name2
Citrus medica L
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/beta-bisabolene.mol2
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 Hdonors
0
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
4.241
Es Sum Dds N
0
Es Sum Ds Ch
4.703
Es Sum Dss C
4.432
Es Sum S Ch3
6.562
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-426.777
Jurs Dpsa 3
22.3515
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.81226
Jurs Fnsa 3
-0.05238
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
426.777
Jurs Pnsa 2
-346.652
Jurs Pnsa 3
-22.3515
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
182.138
Jurs Wnsa 2
-147.943
Jurs Wnsa 3
-9.53909
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
XIANG YUAN
Level1 Name
5.理气药(22-22)
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
6.143
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.749
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
5.329
Admet Ext Ppb
2.96409
Drug Likeness
0.563
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
2
Es Count Dss C
3
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.70543
Shadow Xyfrac
0.66438
Shadow Xzfrac
0.76634
Shadow Yzfrac
0.73877
Strain Energy
0.2
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
443.405
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8284
Shadow Ylength
6.85872
Shadow Zlength
4.04562
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC[C@H](CC1)C(=C)CCC=C(C)C
Molecular Savol
379.181
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.904213
Admet Solubility
-5.496
Canonical Smiles
CC1=CCC(CC1)C(=C)CCC=C(C)C
Herb Alias Names
495-61-4(S)-beta-bisabolene(-)-beta-bisabolenel-beta-Bisabolene.beta.-Bisabolene(S)-1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexeneUNII-S19BRC22QAS19BRC22QA(S)-1-Methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene
Minimized Energy
1.7
Molecular Weight
204.190
Molecular Volume
206.48
Molecular Weight
204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3454.0
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
-4.517
Admet Ext Hepatotoxic
-11.1538
Admet Unknown Alog P98
0
Molecular Surface Area
261.26
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
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.37954
Fda Maximum Daily Dose (Fdamdd)
0.156
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6666
Admet Ext Ppb Applicability#Mdpvalue
0.98521
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.36013
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005966
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.287475
Quantitative Estimate Of Drug Likeness（Qed）
0.563