ITCMDBv1
IngredientID 12330

Beta-bourbonene

C15H24

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12330
Core Entity Id
16875
Source Entity Count
1
Preferred Name
Beta-bourbonene
Name En
Pubchem Id
138395749
Smiles Canonical
C=C1CC[C@H]2[C@@H]1[C@H]1[C@@H](C(C)C)CC[C@]12C
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
YIRAHEODBQONHI-UHFFFAOYSA-N
Inchi
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3
Isomeric Smiles
CC(C)C1CCC2(C1C3C2CCC3=C)C
Cas Id
13833-27-7
Ob Score
16.9789
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
195.1600
Alogp
4.2220

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Beta-Bourbonene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta .-bourbonene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta .-bourbonene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-Bourbonene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
beta-bourbonene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-bourbonene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄花蒿; 牡蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO; MU HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sweet Wormwood; Japanese Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-.beta.-Bourbonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-beta-Bourbonene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-beta-Bourbonene
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-β-Bour-bonene
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-propan-2-yltricyclo[5.3.0.02,6]decane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-propan-2-yltricyclo[5.3.0.02,6]decane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aS,3bR,6aS,6bR)-1-Isopropyl-3a-methyl-6-methylenedecahydrocyclobuta[1,2:3,4]di[5]annulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3aS,3bR,6aS,6bR)-1-Isopropyl-3a-methyl-6-methylenedecahydrocyclobuta[1,2:3,4]di[5]annulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,3a,3bbeta,4,5,6,6abeta,6balpha-decahydro-1alpha-isopropyl-3aalpha-methyl-6-methylenecyclobuta(1,2:3,4)dicyclopentene
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-5-methylidene-8-propan-2-yltricyclo[5.3.0.02,6]decane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-5-methylidene-8-propan-2-yltricyclo[5.3.0.02,6]decane
Role
alias
Source
HERB_v2
Preferred
No
Name
13833-27-7
Role
alias
Source
TCMBank
Preferred
No
Name
5208-59-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5208-59-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bourbonene, beta-
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:88874
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:88874
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclobuta(1,2:3,4)dicyclopentene, 1,2,3,3a,3bbeta,4,5,6,6abeta,6balpha-decahydro-1alpha-isopropyl-3aalpha-methyl-6-methylene
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclobuta(1,2:3,4)dicyclopentene, decahydro-3a-methyl-6-methylene-1-(1-methylethyl)-, (1S-(1alpha,3aalpha,3bbeta,6abeta,6balpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90863505
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90863505
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decahydro-3a-methyl-6-methylene-1-(1-methylethyl)cyclobuta(1,2:3,4)dicyclopentene, (1S-(1alpha,3aalpha,3bbeta,6abeta,6balpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
Decahydroisopropylmethylmethylenecyclobuta(1,2:3,4)dicyclopentene
Role
alias
Source
TCMBank
Preferred
No
Name
KIZ51R7NTL
Role
alias
Source
HERB_v2
Preferred
No
Name
KIZ51R7NTL
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-288727
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-288727
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-KIZ51R7NTL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KIZ51R7NTL
Role
alias
Source
itcmdb_public
Preferred
No
Name
YIRAHEODBQONHI-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
YIRAHEODBQONHI-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1S-[1.alpha.,3a.alpha.,3b.beta.,6a.beta.,6b.alpha.]]-Cyclobuta[1,2:3,4]dicyclopentene-decahydro-3a-methyl-6-methylene-1-[1-methylethyl]
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1S-[1.alpha.,3a.alpha.,3b.beta.,6a.beta.,6b.alpha.]]-Cyclobuta[1,2:3,4]dicyclopentene-decahydro-3a-methyl-6-methylene-1-[1-methylethyl]
Role
alias
Source
HERB_v2
Preferred
No
Name
b-bourbonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-bourbonene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-bourbenene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-bourbenene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Beta .-bourbonene金银花黄花蒿; 牡蒿HUANG HUA HAO; MU HAOLonicera japonicaLonicera confuseSweet Wormwood; Japanese Wormwood(-)-.beta.-Bourbonene(-)-beta-Bourbonene(-)-β-Bour-bonene(1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-propan-2-yltricyclo[5.3.0.02,6]decane(1S,3aS,3bR,6aS,6bR)-1-Isopropyl-3a-methyl-6-methylenedecahydrocyclobuta[1,2:3,4]di[5]annulene1,2,3,3a,3bbeta,4,5,6,6abeta,6balpha-decahydro-1alpha-isopropyl-3aalpha-methyl-6-methylenecyclobuta(1,2:3,4)dicyclopentene1-methyl-5-methylidene-8-propan-2-yltricyclo[5.3.0.02,6]decane13833-27-75208-59-3Bourbonene, beta-CHEBI:88874Cyclobuta(1,2:3,4)dicyclopentene, 1,2,3,3a,3bbeta,4,5,6,6abeta,6balpha-decahydro-1alpha-isopropyl-3aalpha-methyl-6-methyleneCyclobuta(1,2:3,4)dicyclopentene, decahydro-3a-methyl-6-methylene-1-(1-methylethyl)-, (1S-(1alpha,3aalpha,3bbeta,6abeta,6balpha))-DTXSID90863505Decahydro-3a-methyl-6-methylene-1-(1-methylethyl)cyclobuta(1,2:3,4)dicyclopentene, (1S-(1alpha,3aalpha,3bbeta,6abeta,6balpha))-Decahydroisopropylmethylmethylenecyclobuta(1,2:3,4)dicyclopenteneKIZ51R7NTLNSC-288727UNII-KIZ51R7NTLYIRAHEODBQONHI-UHFFFAOYSA-N[1S-[1.alpha.,3a.alpha.,3b.beta.,6a.beta.,6b.alpha.]]-Cyclobuta[1,2:3,4]dicyclopentene-decahydro-3a-methyl-6-methylene-1-[1-methylethyl]b-bourbonenebeta-bourbenene2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
13833-27-7
Hit
C0611
Herb
HBIN017991HBIN017992HBIN017993
Npass
NPC271321NPC7314
Tcmid
25702817032979342563434139525
Tcmsp
MOL000611
Sym Map
SMIT03168
Tcm Id
6316
Pub Chem
13839574932422462566
Tcmbank
TCMBANKIN013223TCMBANKIN055259TCMBANKIN059217
Etcm Ingredient
beta-bourbonene
Itcmdb Generated
ITX-INGREDIENT-3BB7DB48B46CITX-INGREDIENT-93BFF1B72A09ITX-INGREDIENT-BCC3B3B81CCF

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.37355
Jx
1.9092
Jy
1.9092
Bic
0.80902
Cic
0.53333
Phi
1.91858
Sic
0.86348
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
7.05436
Chi 2
7.21662
In Ch I
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15-/m0/s1
Mol Wt
204.3569999999999
Pmi X
73.233282.7247
Cas Id
13833-27-7
Energy
143.7496.86
Sc 3 C
10
Sc 3 P
43
Smiles
C([H])([H])([H])C([H])([C@]1([H])[C@]([H])([C@]([H])(C(=C([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]C1([H])([H])[C@@]([H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]23[H])[C@]3([H])C(=C([H])[H])C1([H])[H]CC(C)C1CCC2(C1C3C2CCC3=C)C
Zagreb
90
37 Flag
37
Chi 3 C
1.72307
Chi 3 P
6.41182
Chi V 0
10.4223
Chi V 1
6.73121
Chi V 2
6.80734
C Count
15
Kappa 1
10.173
Kappa 2
3.01785
Kappa 3
1.09031
Mol Log P
4.270900000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
64.695
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-050
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
YIRAHEODBQONHI-UHFFFAOYSA-NYIRAHEODBQONHI-ZQNQSHIBSA-N
Is Chiral
0
Ob Score
16.9789175716.97891816.979
Suppress
0
Tcm Name
金银花黄花蒿; 牡蒿
Admet Bbb
1.151
Chi V 3 C
1.61682
Chi V 3 P
6.01076.01071
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
0.1416
Jurs Rncs
7.31898
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
361.082371.467
Jurs Tasa
361.082371.467
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
55.520857.1159
Shadow Xz
37.435839.6227
Shadow Yz
33.116533.3472
Shadow Nu
1.699151.83098
Tcm Name2
HUANG HUA HAO; MU HAOLonicera japonica
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/beta-bourbonene.mol2/TCM_database/2003_3d_all/952.mol2
Reference
6, 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
9.93024
Kappa 2 Am
2.89809
Kappa 3 Am
1.0367
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
1
Num Rings5
2
Num Rings6
0
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
4.322
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.592
Es Sum S Ch3
7.405
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-361.082-371.467
Jurs Dpsa 3
20.102921.0806
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.70244
Jurs Fnsa 3
-0.05568-0.05675
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
361.082371.467
Jurs Pnsa 2
-253.635-260.93
Jurs Pnsa 3
-20.1029-21.0807
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
130.38137.988
Jurs Wnsa 2
-91.583-96.9271
Jurs Wnsa 3
-7.25881-7.83078
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Lonicera confuseSweet Wormwood; Japanese Wormwood
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
5.751
Es Sum Ss Nh2
0
Es Sum Sss Ch
4.803
Es Sum Sss Nh
0
Es Sum Ssss C
0.707
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.222
Admet Ext Ppb
1.35301
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
1.700481.93702
Shadow Xyfrac
0.668950.68362
Shadow Xzfrac
0.677050.71205
Shadow Yzfrac
0.697670.71018
Strain Energy
15.834.73
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
10.35159.45155
Shadow Ylength
8.248168.59281
Shadow Zlength
5.562515.6535
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1CCC2(C1C3C2CCC3=C)CCC(C)[C@@H]1CC[C@@]2([C@H]1[C@@H]3[C@H]2CCC3=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
-0.591266
Admet Solubility
-5.364
Canonical Smiles
CC(C)C1CCC2(C1C3C2CCC3=C)C
Herb Alias Names
(-)-beta-Bourbonene5208-59-3KIZ51R7NTL(-)-.beta.-Bourboneneb-bourbonene(1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-propan-2-yltricyclo[5.3.0.02,6]decane(1S,3aS,3bR,6aS,6bR)-1-Isopropyl-3a-methyl-6-methylenedecahydrocyclobuta[1,2:3,4]di[5]annuleneUNII-KIZ51R7NTLbeta-bourbenene
Minimized Energy
139.0181.03
Molecular Weight
204.190
Molecular Volume
195.16200.65
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
-3.896
Admet Ext Hepatotoxic
-5.3512
Admet Unknown Alog P98
0
Molecular Surface Area
229.17
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)
0.704
Admet Ext Hepatotoxic#Prediction
0
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