Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10302
- Core Entity Id
- 14611
- Source Entity Count
- 1
- Preferred Name
- A-cubebene
- Name En
- Pubchem Id
- 12304208
- Smiles Canonical
- CC1=CC[C@@]23[C@H]([C@@H]12)[C@H](C(C)C)CC[C@H]3C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- XUEHVOLRMXNRKQ-KHMAMNHCSA-N
- Inchi
- InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3
- Isomeric Smiles
- CC1CCC(C2C13C2C(=CC3)C)C(C)C
- Cas Id
- Ob Score
- 16.7320
- 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
- 199.9600
- Alogp
- 4.1680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
.alpha.-Cubebene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.alpha.-cubebene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
.alpha.-cubebene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
A-cubebene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
A-cubebene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-Cubebene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
alpha-Cubebene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
桂枝;艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
生姜; 荜澄茄; 柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG; BI CHENG QIE; CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cinnamomum cassia;AI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger; Cubeba Piper; Chinese Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-.alpha.-Cubebene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-alpha-Cubebene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5S,6R,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5S,6R,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
17699-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
17699-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
17699-14-8
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Cyclopenta(1,3)cyclopropa(1,2)benzene, 3a,3b,4,5,6,7-hexahydro-3,7-dimethyl-4-(1-methylethyl)-, (3aS,3bR,4S,7R,7aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cyclopenta(1,3)cyclopropa(1,2)benzene, 3a,3b,4,5,6,7-hexahydro-3,7-dimethyl-4-(1-methylethyl)-, (3aS,3bR,4S,7R,7aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, 3a,3b,4,5,6,7-hexahydro-3,7-dimethyl-4-(1-methylethyl)-, [3aS-(3a.alpha.,3b.beta.,4.beta.,7.alpha.,7aS*)-(-)-]
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, 3a,3b,4,5,6,7-hexahydro-3,7-dimethyl-4-(1-methylethyl)-, [3aS-(3a.alpha.,3b.beta.,4.beta.,7.alpha.,7aS*)-(-)-]
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, 3a.alpha.,3b.alpha.,4,5,6,7-hexahydro-4.alpha.-isopropyl-3,7.beta.-dimethyl-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, 3a.alpha.,3b.alpha.,4,5,6,7-hexahydro-4.alpha.-isopropyl-3,7.beta.-dimethyl-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dimethyl-4-(propan-2-yl)-3a,3b,4,5,6,7-hexahydro-1h-cyclopenta[1,3]cyclopropa[1,2]benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-dimethyl-4-(propan-2-yl)-3a,3b,4,5,6,7-hexahydro-1h-cyclopenta[1,3]cyclopropa[1,2]benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
438H9S5RG9
Role
alias
Source
HERB_v2
Preferred
No
Name
438H9S5RG9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09647
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 264AB
Role
alias
Source
HERB_v2
Preferred
No
Name
Caswell No. 264AB
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-044281
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-044281
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90864799
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90864799
Role
alias
Source
HERB_v2
Preferred
No
Name
a-cubebene
Role
alias
Source
HERB_v2
Preferred
No
Name
a-cubebene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-cubeben
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-cubeben
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-cubebene
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-cubenene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-cubenene
Role
alias
Source
itcmdb_public
Preferred
No
Name
cubebene (alpha-)
Role
alias
Source
HERB_v2
Preferred
No
Name
cubebene (alpha-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
alias
Source
TCMBank
Preferred
No
Name
α-cubebene
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.alpha.-CubebeneAlpha-Cubebene桂枝;艾叶生姜; 荜澄茄; 柴胡花椒SHENG JIANG; BI CHENG QIE; CHAI HUZanthoxylum bungeanumCinnamomum cassia;AI YEFresh Common Ginger; Cubeba Piper; Chinese ThorowaxPricklyash peel(-)-.alpha.-Cubebene(-)-alpha-Cubebene(1R,5S,6R,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene17699-14-81H-Cyclopenta(1,3)cyclopropa(1,2)benzene, 3a,3b,4,5,6,7-hexahydro-3,7-dimethyl-4-(1-methylethyl)-, (3aS,3bR,4S,7R,7aR)-1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, 3a,3b,4,5,6,7-hexahydro-3,7-dimethyl-4-(1-methylethyl)-, [3aS-(3a.alpha.,3b.beta.,4.beta.,7.alpha.,7aS*)-(-)-]1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, 3a.alpha.,3b.alpha.,4,5,6,7-hexahydro-4.alpha.-isopropyl-3,7.beta.-dimethyl-, (-)-3,7-dimethyl-4-(propan-2-yl)-3a,3b,4,5,6,7-hexahydro-1h-cyclopenta[1,3]cyclopropa[1,2]benzene4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene438H9S5RG9C09647Caswell No. 264ABDB-044281DTXSID90864799alpha-cubebenalpha-cubenenecubebene (alpha-)meridian-warming hemostatic medicinalα-cubebene1.解表药(28-28)17.温里药(11-13)exterior-releasing medicinalinterior-warming medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
17699-14-8
Herb
HBIN015468HBIN015469HBIN017478
Npass
NPC61769
Tcmid
2958433685341983552638029
Tcmsp
MOL002085
Sym Map
SMIT04393SMIT14806
Tcm Id
21492214936936
Pub Chem
12304208132987747134779875138114296252446774260815944235986609
Tcmbank
TCMBANKIN023859TCMBANKIN037541TCMBANKIN053356TCMBANKIN055532
Etcm Ingredient
alpha-Cubebene
Itcmdb Generated
ITX-INGREDIENT-41F66F1FEF4AITX-INGREDIENT-E41797502FD5ITX-INGREDIENT-E8578486F2E9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45656
Jx
1.9129
Jy
1.9129
Bic
0.82892
Cic
0.45032
Phi
1.91858
Sic
0.88473
Log D
4.168
Sc 0
15
Sc 1
17
Sc 2
28
Type
Other ingredients
Alog P
4.168
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/h7,9,11-14H,5-6,8H2,1-4H3InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1
Mol Wt
204.357
Pmi X
105.2781.714490.3788
Energy
119.05126.7379.42
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])[H])=C([H])C2([H])[H])[C@@]3([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]C([H])([H])([H])[C@@]1([H])[C@]2([C@@]3([H])C(C([H])([H])[H])=C([H])C2([H])[H])[C@@]3([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])=C(C([H])([H])[H])[C@@]2([H])[C@@]([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C1([H])[H])[C@]23[H]CC1CCC(C2C13C2C(=CC3)C)C(C)C
Zagreb
90
37 Flag
37
Chi 3 C
1.55147
Chi 3 P
6.16614
Chi V 0
10.5854
Chi V 1
6.75372
Chi V 2
6.654356.65436
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
65.767
Chi 3 Ch
0.16666
Dipole X
-0.00001-1e-050
Dipole Y
-0.000010
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
XUEHVOLRMXNRKQ-KHMAMNHCSA-NXUEHVOLRMXNRKQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.73216.7320826116.732083
Suppress
0
Tcm Name
桂枝;艾叶生姜; 荜澄茄; 柴胡花椒
Admet Bbb
1.134
Chi V 3 C
1.46954
Chi V 3 P
5.7192
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
0.12447
Jurs Rncs
3.246883.818094.17886
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
375.09376.539389.582
Jurs Tasa
375.09376.539389.582
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
55.717155.988161.1386
Shadow Xz
35.33336.899243.2651
Shadow Yz
32.318736.171938.2974
Shadow Nu
1.623411.646952.03383
Tcm Name2
SHENG JIANG; BI CHENG QIE; CHAI HUZanthoxylum bungeanum
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/桂枝/structure/alpha-cubebene.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/alpha-Cubebene.mol2/TCM_database/2003_3d_all/1732.mol2
Reference
2, 658
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
0
Es Sum Dds N
0
Es Sum Ds Ch
2.528
Es Sum Dss C
1.721
Es Sum S Ch3
9.75
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-375.09-376.539-389.582
Jurs Dpsa 3
19.229319.779920.76
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.68002
Jurs Fnsa 3
-0.05127-0.05254-0.05329
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
375.09376.539389.582
Jurs Pnsa 2
-255.067-256.052-264.921
Jurs Pnsa 3
-19.2293-19.7799-20.76
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
140.693141.782151.774
Jurs Wnsa 2
-103.209-95.6731-96.4138
Jurs Wnsa 3
-7.21271-7.44793-8.0877
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Cinnamomum cassia;AI YEFresh Common Ginger; Cubeba Piper; Chinese ThorowaxPricklyash peel
Level1 Name
1.解表药(28-28)17.温里药(11-13)
Level2 Name
1.发散风寒药(16-16)
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
4.379
Es Sum Ss Nh2
0
Es Sum Sss Ch
4.955
Es Sum Sss Nh
0
Es Sum Ssss C
0.747
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.168
Admet Ext Ppb
0.059626
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
4
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
1.843131.881931.89964
Shadow Xyfrac
0.607650.635470.65148
Shadow Xzfrac
0.659570.683820.7208
Shadow Yzfrac
0.650660.669740.70042
Strain Energy
18.166.319.99
Es Count Ss Ch2
3
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
383.75
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.13479.358119.98484
Shadow Ylength
8.651279.398689.84569
Shadow Zlength
4.909355.978116.24284
Level1 Name En
exterior-releasing medicinalinterior-warming medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
0
Isomeric Smiles
CC1CCC(C2C13C2C(=CC3)C)C(C)CC[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C
Molecular Savol
325.333
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.15908
Admet Solubility
-5.316
Canonical Smiles
CC1CCC(C2C13C2C(=CC3)C)C(C)C
Herb Alias Names
alpha-Cubebene(-)-.alpha.-Cubebene4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, 3a,3b,4,5,6,7-hexahydro-3,7-dimethyl-4-(1-methylethyl)-, [3aS-(3a.alpha.,3b.beta.,4.beta.,7.alpha.,7aS*)-(-)-]1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, 3a.alpha.,3b.alpha.,4,5,6,7-hexahydro-4.alpha.-isopropyl-3,7.beta.-dimethyl-, (-)-cubebene (alpha-)3,7-dimethyl-4-(propan-2-yl)-3a,3b,4,5,6,7-hexahydro-1h-cyclopenta[1,3]cyclopropa[1,2]benzeneDTXSID90864799DB-044281
Minimized Energy
100.89120.4269.43
Molecular Weight
204.190
Molecular Volume
199.96203.39209.22
Molecular Weight
204.35 g/mol204.351
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
-3.901
Admet Ext Hepatotoxic
-4.46412
Admet Unknown Alog P98
0
Molecular Surface Area
230.04
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
8.23961
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7191
Admet Ext Ppb Applicability#Mdpvalue
0.999941
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.6923
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.036777
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.948407
Quantitative Estimate Of Drug Likeness（Qed）
0.559