Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10351
- Core Entity Id
- 14667
- Source Entity Count
- 1
- Preferred Name
- Alpha-guaiene
- Name En
- Pubchem Id
- 5317844
- Smiles Canonical
- CC1CCC(CC2=C1CCC2C)C(=C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- ADIDQIZBYUABQK-RWMBFGLXSA-N
- Inchi
- InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C
- Cas Id
- 654486
- Ob Score
- 25.9346
- Mol Logp
- 4.7252
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5420
- Polar Surface Area
- 0.0000
- Molecular Volume
- 203.0500
- Alogp
- 4.9930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Guaiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alpha-Guaiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-guaiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-guaiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Guaiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,7R)-7-isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene
Role
alias
Source
TCMBank
Preferred
No
Name
3691-12-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3691-12-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alpha-Guaiene (>85%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alpha-Guaiene (>85%)
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:63443
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:63443
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID5052046
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID5052046
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guaia-1(5),11-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaia-1(5),11-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Guaiene (>85%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Guaiene (>85%)
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-guaiene
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-guaiene,guaia-1(5),11-diene,[1S-(1a,4a,7a)]-1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-guaiene,guaia-1(5),11-diene,[1S-(1a,4a,7a)]-1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
α-guaiene
Role
alias
Source
TCMBank
Preferred
No
Name
苍术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Swordlike Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene(1S,4S,7R)-7-isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene3691-12-1Alpha-Guaiene (>85%)CHEBI:63443DTXSID5052046Guaia-1(5),11-dienea-Guaiene (>85%)alpha-guaiene,guaia-1(5),11-diene,[1S-(1a,4a,7a)]-1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-azuleneα-guaiene苍术CANG ZHUSwordlike Atractylodes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015533
Npass
NPC37871
Tcmid
256239040
Tcmsp
MOL000169
Sym Map
SMIT02824SMIT15690
Tcm Id
6916
Pub Chem
5317844
Tcmbank
TCMBANKIN037001TCMBANKIN056014
Etcm Ingredient
Alpha-Guaiene
Itcmdb Generated
ITX-INGREDIENT-DFEAED2EE58CITX-INGREDIENT-B36E5ADB6B24
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18989
Jx
2.23323
Jy
2.23323
Bic
0.76497
Cic
0.71699
Phi
3.04117
Sic
0.81648
Log D
4.993
Sc 0
15
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
4.993
Chi 0
10.9996
Chi 1
7.09222
Chi 2
6.67677
In Ch I
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1
Mol Wt
204.357
Pmi X
82.4829
Cas Id
654486
Energy
24.03
Sc 3 C
6
Sc 3 P
30
Smiles
CC1CCC(CC2=C1CCC2C)C(=C)C
Zagreb
78
37 Flag
37
Chi 3 C
1.24356
Chi 3 P
5.47761
Chi V 0
10.4747
Chi V 1
6.46437
Chi V 2
5.71599
C Count
15
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.24
Mol Log P
4.725200000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.259
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
ADIDQIZBYUABQK-RWMBFGLXSA-N
Is Chiral
0
Ob Score
25.9346266325.93462725.935
Suppress
0
Tcm Name
苍术
Admet Bbb
1.389
Chi V 3 C
0.96083
Chi V 3 P
4.56024
Es Sum D O
0
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.13733
Jurs Rncs
7.43019
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
387.65
Jurs Tasa
387.65
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
63.6225
Shadow Xz
33.6554
Shadow Yz
29.9491
Shadow Nu
2.50836
Tcm Name2
CANG ZHU
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/alpha-guaiene.mol2
Reference
2660
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
4.15457
Kappa 3 Am
2.04417
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
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
4.162
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
5.008
Es Sum S Ch3
7.046
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-387.65
Jurs Dpsa 3
20.6962
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.72671
Jurs Fnsa 3
-0.05339
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
387.65
Jurs Pnsa 2
-281.708
Jurs Pnsa 3
-20.6962
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
150.272
Jurs Wnsa 2
-109.204
Jurs Wnsa 3
-8.02288
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Swordlike Atractylodes
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
6.827
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.455
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
4.993
Admet Ext Ppb
-0.21981
Drug Likeness
0.542
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
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
11
Organic Count
15
Rad Of Gyration
2.0077
Shadow Xyfrac
0.6419
Shadow Xzfrac
0.76909
Shadow Yzfrac
0.75793
Strain Energy
3.19
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
416.373
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4769
Shadow Ylength
9.46037
Shadow Zlength
4.17678
Admet Bbb Level
0
Isomeric Smiles
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C
Molecular Savol
353.786
Molecule Weight
204.39
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.976046
Admet Solubility
-5.76
Canonical Smiles
CC1CCC(CC2=C1CCC2C)C(=C)C
Herb Alias Names
3691-12-1Guaia-1(5),11-dieneDTXSID5052046CHEBI:63443(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene(1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulenealpha-guaiene,guaia-1(5),11-diene,[1S-(1a,4a,7a)]-1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-azulenea-Guaiene (>85%)Alpha-Guaiene (>85%)
Minimized Energy
20.84
Molecular Weight
204.190
Molecular Volume
203.05
Molecular Weight
204.35 g/mol
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
16
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
-3.78
Admet Ext Hepatotoxic
-5.79394
Admet Unknown Alog P98
0
Molecular Surface Area
242.36
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
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.57701
Fda Maximum Daily Dose (Fdamdd)
0.550
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9834
Admet Ext Ppb Applicability#Mdpvalue
0.971057
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.94933
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003055
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.482671
Quantitative Estimate Of Drug Likeness（Qed）
0.542