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Herb: 12Ingredient: 1Target: 11Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12359
- Core Entity Id
- 16907
- Source Entity Count
- 1
- Preferred Name
- Beta-cubebene
- Name En
- Pubchem Id
- 93081
- Smiles Canonical
- C=C1CC[C@@]23[C@H]([C@@H]12)[C@H](C(C)C)CC[C@H]3C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- FSRZGYRCMPZNJF-KHMAMNHCSA-N
- Inchi
- InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C
- Cas Id
- 13744-15-5
- Ob Score
- 32.1596
- Mol Logp
- 4.2709
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5590
- Polar Surface Area
- 0.0000
- Molecular Volume
- 203.3900
- Alogp
- 4.2220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Betea-Cubebene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Cubebene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-cubebene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-cubebene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Betea-Cubebene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Betea-cubebene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Betea-cubebene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Cubebene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Cubebene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
betea-CUBEBENE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
betea-CUBEBENE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-beta-cubebene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5S,6R,7S,10R)-10-methyl-4-methylidene-7-propan-2-yltricyclo[4.4.0.01,5]decane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5S,6R,7S,10R)-10-methyl-4-methylidene-7-propan-2-yltricyclo[4.4.0.01,5]decane
Role
alias
Source
HERB_v2
Preferred
No
Name
(3as,3br,4s,7r,7ar)-7-methyl-3-methylidene-4-(propan-2-yl)octahydro-1h-cyclopenta[1,3]cyclopropa[1,2]benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3as,3br,4s,7r,7ar)-7-methyl-3-methylidene-4-(propan-2-yl)octahydro-1h-cyclopenta[1,3]cyclopropa[1,2]benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Cubebene
Role
alias
Source
itcmdb_public
Preferred
No
Name
13744-15-5
Role
alias
Source
HERB_v2
Preferred
No
Name
13744-15-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10363
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10363
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201017555
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201017555
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Cubebene
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Cubebene
Role
alias
Source
HERB_v2
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
(-)-b-cubebene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
B-Cubebene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Betea-Cubebene花椒Zanthoxylum bungeanumPricklyash peel(-)-beta-cubebene(1R,5S,6R,7S,10R)-10-methyl-4-methylidene-7-propan-2-yltricyclo[4.4.0.01,5]decane(3as,3br,4s,7r,7ar)-7-methyl-3-methylidene-4-(propan-2-yl)octahydro-1h-cyclopenta[1,3]cyclopropa[1,2]benzene.beta.-Cubebene13744-15-5CHEBI:10363DTXSID201017555b-Cubebene17.温里药(11-13)interior-warming medicinal(-)-b-cubebene
Cross References
Trusted external identifiers retained for this final record.
Cas
13744-15-5
Herb
HBIN018033HBIN018360HBIN017658
Npass
NPC72285
Tcmid
3410235827
Tcmsp
MOL000266MOL001134MOL002120
Sym Map
SMIT02905SMIT03603SMIT04423SMIT22488
Tcm Id
6303
Pub Chem
93081
Tcmbank
TCMBANKIN010240TCMBANKIN037361TCMBANKIN060460
Etcm Ingredient
beta-Cubebenebetea-CUBEBENE(-)-b-cubebene
Itcmdb Generated
ITX-INGREDIENT-3E2C2B758958ITX-INGREDIENT-6B809C4FEBA4ITX-INGREDIENT-C48111E06B0EITX-INGREDIENT-2319AC50F7ACITX-INGREDIENT-C6C2BC80A036
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32323
Jx
1.91465
Jy
1.91465
Bic
0.79695
Cic
0.58365
Phi
1.91858
Sic
0.8506
Log D
4.222
Sc 0
15
Sc 1
17
Sc 2
28
Type
Other ingredients
Alog P
4.222
Chi 0
10.7925
Chi 1
7.08705
Chi 2
7.06616
In Ch I
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1
Mol Wt
204.3569999999999
Pmi X
92.7903
Cas Id
13744-15-5
Energy
80.04
Sc 3 C
10
Sc 3 P
42
Smiles
C([H])([H])([H])[C@@]1([H])[C@@]2([C@]3([H])C(C([H])([H])C2([H])[H])=C([H])[H])[C@@]3([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
90
37 Flag
37
Chi 3 C
1.55147
Chi 3 P
6.16614
Chi V 0
10.4223
Chi V 1
6.7639
Chi V 2
6.66034
C Count
15
Kappa 1
10.173
Kappa 2
3.01785
Kappa 3
1.14285
Mol Log P
4.270900000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
64.695
Chi 3 Ch
0.16666
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
FSRZGYRCMPZNJF-KHMAMNHCSA-N
Is Chiral
0
Ob Score
32.1595527332.15955332.1632.81332.81330687
Suppress
0
Tcm Name
花椒
Admet Bbb
1.151
Chi V 3 C
1.44721
Chi V 3 P
5.77
Es Sum D O
0
Es Sum T N
0
E Adj Equ
204.986
E Adj Mag
325.212
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.14186
Jurs Rncs
7.98372
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
379.438
Jurs Tasa
379.438
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
59.2406
Shadow Xz
37.1721
Shadow Yz
35.1927
Shadow Nu
1.82552
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/beta-Cubebene.mol2
Chi V 3 Ch
0.16666
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
9.93024
Kappa 2 Am
2.89809
Kappa 3 Am
1.08697
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
1
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
4.324
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.596
Es Sum S Ch3
7.345
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-379.438
Jurs Dpsa 3
21.8864
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.70105
Jurs Fnsa 3
-0.05769
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
379.438
Jurs Pnsa 2
-266.003
Jurs Pnsa 3
-21.8864
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
143.973
Jurs Wnsa 2
-100.932
Jurs Wnsa 3
-8.30453
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
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
5.75
Es Sum Ss Nh2
0
Es Sum Sss Ch
4.826
Es Sum Sss Nh
0
Es Sum Ssss C
0.74
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.222
Admet Ext Ppb
0.063118
Drug Likeness
0.559
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
0
Es Count Dss C
1
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
12
Organic Count
15
Rad Of Gyration
1.83702
Shadow Xyfrac
0.64042
Shadow Xzfrac
0.69785
Shadow Yzfrac
0.69452
Strain Energy
9.97
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
382.783
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.86095
Shadow Ylength
9.38062
Shadow Zlength
5.4017
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C
Molecular Savol
324.325
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.289841
Admet Solubility
-5.363
Canonical Smiles
CC1CCC(C2C13C2C(=C)CC3)C(C)C
Herb Alias Names
13744-15-5(-)-beta-cubebeneb-Cubebene(-)-b-Cubebene(1R,5S,6R,7S,10R)-10-methyl-4-methylidene-7-propan-2-yltricyclo[4.4.0.01,5]decane(3as,3br,4s,7r,7ar)-7-methyl-3-methylidene-4-(propan-2-yl)octahydro-1h-cyclopenta[1,3]cyclopropa[1,2]benzene.beta.-CubebeneCHEBI:10363DTXSID201017555
Minimized Energy
70.07
Molecular Weight
204.190
Molecular Volume
203.39
Molecular Weight
204.35204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.885
Admet Ext Hepatotoxic
-3.88452
Admet Unknown Alog P98
0
Molecular Surface Area
227.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
8.06238
Fda Maximum Daily Dose (Fdamdd)
0.0220.324
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4033
Admet Ext Ppb Applicability#Mdpvalue
0.999981
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.52157
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001211
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.694983
Quantitative Estimate Of Drug Likeness（Qed）
0.559