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Herb: 9Ingredient: 1Target: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12323
- Core Entity Id
- 16867
- Source Entity Count
- 1
- Preferred Name
- Bergamotene
- Name En
- Pubchem Id
- 521569
- Smiles Canonical
- C=C1C[C@@H]2C[C@H](C1)[C@@]2(C)CCC=C(C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- DGZBGCMPRYFWFF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3
- Isomeric Smiles
- CC(=CCCC1(C2CCC(=C)C1C2)C)C
- Cas Id
- 15438-93-4
- Ob Score
- 28.5110
- Mol Logp
- 4.7252
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5830
- Polar Surface Area
- 0.0000
- Molecular Volume
- 205.7900
- Alogp
- 4.7530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bergamotene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bergamotene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bergamotene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-bergamotene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-bergamotene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Α-Bergamotene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
α-Bergamotene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
α-Bergamotene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
侧柏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CE BAI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Doubleteeth Pubescent Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-.beta.-trans-Bergamotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H330CKD1Z
Role
alias
Source
HERB_v2
Preferred
No
Name
2H330CKD1Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo(3.1.1)heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo(3.1.1)heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
6895-56-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6895-56-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Bergamotene
Role
alias
Source
HERB_v2
Preferred
No
Name
Bergamotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(3.1.1)heptane, 6-methyl-2-methylene-6-(4-methyl-3-pentenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(3.1.1)heptane, 6-methyl-2-methylene-6-(4-methyl-3-pentenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2H330CKD1Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2H330CKD1Z
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Bergamotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Bergamotene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-bergamotene
Role
alias
Source
TCMBank
Preferred
No
Name
beta-trans-bergamotene
Role
alias
Source
HERB_v2
Preferred
No
Name
β-Bergamotene
Role
alias
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Beta-bergamoteneΑ-Bergamotene侧柏叶独活DU HUOCE BAI YEDoubleteeth Pubescent Angelica(-)-.beta.-trans-Bergamotene2H330CKD1Z6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo(3.1.1)heptane6895-56-3Bicyclo(3.1.1)heptane, 6-methyl-2-methylene-6-(4-methyl-3-pentenyl)-UNII-2H330CKD1Zbeta-trans-bergamoteneβ-Bergamotene7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
15438-93-4
Herb
HBIN017903HBIN017981
Npass
NPC74250NPC93345
Tcmid
30213
Tcmsp
MOL000967
Sym Map
SMIT03453
Tcm Id
63186344
Pub Chem
521569
Tcmbank
TCMBANKIN029724TCMBANKIN041653TCMBANKIN058893
Etcm Ingredient
bergamoteneα-Bergamotene
Itcmdb Generated
ITX-INGREDIENT-55B7D5E6B2FBITX-INGREDIENT-8A215749DB33ITX-INGREDIENT-9AC8A796B72CITX-INGREDIENT-DD603D1E7830
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32323
Jx
1.92193
Jy
1.92193
Bic
0.79695
Cic
0.58365
Phi
2.78764
Sic
0.8506
Log D
4.753
Sc 0
15
Sc 1
16
Sc 2
24
Type
Other ingredients
Alog P
4.753
Chi 0
11.052
Chi 1
7.02069
Chi 2
6.99801
In Ch I
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3
Mol Wt
204.357
Pmi X
61.1827
Cas Id
15438-93-4
Energy
38.63
Sc 3 C
8
Sc 3 P
31
Smiles
C1([H])([H])C(=C([H])[H])C([H])([H])[C@]([H])([C@](C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])(C([H])([H])[H])[C@]12[H])C2([H])[H]CC(=CCCC1(C2CCC(=C)C1C2)C)C
Zagreb
80
37 Flag
37
Chi 3 C
1.67836
Chi 3 P
5.30498
Chi V 0
10.4747
Chi V 1
6.32148
Chi V 2
6.11376
C Count
15
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
2.09781
Mol Log P
4.725200000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2
Alog P Mr
67.452
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
DGZBGCMPRYFWFF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.51128.5114956528.511496
Suppress
0
Tcm Name
侧柏叶独活
Admet Bbb
1.315
Chi V 3 C
1.44689
Chi V 3 P
4.74003
Es Sum D O
0
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.13115
Jurs Rncs
8.2047
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
398.76
Jurs Tasa
398.76
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
3
Shadow Xy
51.8383
Shadow Xz
48.8197
Shadow Yz
31.567
Shadow Nu
1.75519
Tcm Name2
DU HUO
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2007_3d_all/02306.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/侧柏叶/Structures/bergamotene.mol2
Reference
2, 660
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
10.9801
Kappa 2 Am
3.80822
Kappa 3 Am
1.91224
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
1
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
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
4.157
Es Sum Dds N
0
Es Sum Ds Ch
2.396
Es Sum Dss C
2.975
Es Sum S Ch3
6.911
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-398.76
Jurs Dpsa 3
21.0666
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.76048
Jurs Fnsa 3
-0.05284
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
398.76
Jurs Pnsa 2
-303.247
Jurs Pnsa 3
-21.0666
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
159.009
Jurs Wnsa 2
-120.923
Jurs Wnsa 3
-8.40051
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CE BAI YEDoubleteeth Pubescent Angelica
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
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
6.757
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.905
Es Sum Sss Nh
0
Es Sum Ssss C
0.645
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.753
Admet Ext Ppb
-0.178073
Drug Likeness
0.583
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
1
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 Hacceptors
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
8
Organic Count
15
Rad Of Gyration
1.974
Shadow Xyfrac
0.62067
Shadow Xzfrac
0.67198
Shadow Yzfrac
0.66339
Strain Energy
3.71
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
411.971
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2922
Shadow Ylength
7.39618
Shadow Zlength
6.43362
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=CCCC1(C2CCC(=C)C1C2)C)C
Molecular Savol
350.705
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
8
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
2.42631
Admet Solubility
-5.377
Canonical Smiles
CC(=CCCC1(C2CCC(=C)C1C2)C)C
Herb Alias Names
beta-BergamoteneUNII-2H330CKD1ZBicyclo(3.1.1)heptane, 6-methyl-2-methylene-6-(4-methyl-3-pentenyl)-6895-56-32H330CKD1Zbeta-trans-bergamotene.beta.-trans-Bergamotene(-)-.beta.-trans-Bergamotene6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo(3.1.1)heptane
Minimized Energy
34.92
Molecular Weight
204.190
Molecular Volume
205.79
Molecular Weight
204.35 g/mol204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
0
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.5
Admet Ext Hepatotoxic
-7.5361
Admet Unknown Alog P98
0
Molecular Surface Area
250.18
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
7.97541
Fda Maximum Daily Dose (Fdamdd)
0.1780.926
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2706
Admet Ext Ppb Applicability#Mdpvalue
0.999989
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.64331
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.077641
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.955227
Quantitative Estimate Of Drug Likeness（Qed）
0.583