Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 4Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10112
- Core Entity Id
- 14404
- Source Entity Count
- 1
- Preferred Name
- Allocymene
- Name En
- Pubchem Id
- 5368821
- Smiles Canonical
- C/C=C(C)\C=C/C=C(C)C
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- GQVMHMFBVWSSPF-SOYUKNQTSA-N
- Inchi
- InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
- Isomeric Smiles
- C/C=C(\C)/C=C/C=C(C)C
- Cas Id
- 673-84-7
- Ob Score
- 14.8850
- Mol Logp
- 3.4750
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5100
- Polar Surface Area
- 0.0000
- Molecular Volume
- 139.6000
- Alogp
- 3.5800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allocymene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Allocymene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allocymene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Allocymene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Allocymene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alloocimene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alloocimene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alloocimene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alloocimene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
allo-ocimene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4E,6E)-2,6-dimethylocta-2,4,6-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4E,6E)-2,6-dimethylocta-2,4,6-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
(4E,6E)-Allocimene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4E,6E)-Allocimene
Role
alias
Source
HERB_v2
Preferred
No
Name
(4E,6E)-Alloocimene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4E,6E)-Alloocimene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-2,6-Dimethyl-2,4,6-octatriene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-2,6-Dimethyl-2,4,6-octatriene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethyl-2,4,6-octatriene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethyl-2,4,6-octatriene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3016-19-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3016-19-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
673-84-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
673-84-7
Role
alias
Source
HERB_v2
Preferred
No
Name
ALLO-OCIMENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALLO-OCIMENE
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,trans-Alloocimene
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,trans-Alloocimene
Role
alias
Source
HERB_v2
Preferred
No
Name
allocimene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
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
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
trans-allo-ocimene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alloocimeneallo-ocimene当归DANG GUIChinese Angelica(4E,6E)-2,6-dimethylocta-2,4,6-triene(4E,6E)-Allocimene(4E,6E)-Alloocimene(E,E)-2,6-Dimethyl-2,4,6-octatriene2,6-Dimethyl-2,4,6-octatriene3016-19-1673-84-7trans,trans-Alloocimeneallocimene香橼Citrus medica LXIANG YUAN5.理气药(22-22)qi-regulating medicinal花椒Zanthoxylum bungeanumPricklyash peel17.温里药(11-13)interior-warming medicinaltrans-allo-ocimeneZanthoxylum schinifolium
Cross References
Trusted external identifiers retained for this final record.
Cas
673-84-7
Herb
HBIN004910HBIN015219HBIN015235
Npass
NPC200496NPC288991
Tcmid
3528741023939
Tcmsp
MOL002110
Sym Map
SMIT04414SMIT14242
Tcm Id
194657000
Pub Chem
5368821
Tcmbank
TCMBANKIN051824TCMBANKIN059399TCMBANKIN031232TCMBANKIN019805TCMBANKIN053905
Etcm Ingredient
Alloocimeneallo-ocimene2,6-Dimethyl-2,4,6-octatriene
Itcmdb Generated
ITX-INGREDIENT-4D716C558EE5ITX-INGREDIENT-6E9FCDF24B17ITX-INGREDIENT-793AAEE0B96AITX-INGREDIENT-FFA2D25E1076ITX-INGREDIENT-D670D0BE6214ITX-INGREDIENT-74C3EBD15CDCITX-INGREDIENT-FF82BCFFF716ITX-INGREDIENT-638F80A53505
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84643
Jx
3.8988
Jy
3.8988
Bic
0.79399
Cic
0.47548
Phi
4.64745
Sic
0.85686
Log D
3.58
Sc 0
10
Sc 1
9
Sc 2
10
Type
Other ingredients
Alog P
3.58
Chi 0
7.98312
Chi 1
4.6639
Chi 2
3.83817
In Ch I
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
Mol Wt
136.238
Pmi X
19.902
Cas Id
673-84-7
Energy
4.07
Sc 3 C
2
Sc 3 P
8
Smiles
C([H])([H])([H])\C([H])=C(\C([H])([H])[H])/C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]CC=C(C)C=CC=C(C)C
Zagreb
38
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
2.17532
Chi V 0
7.3094
Chi V 1
3.61004
Chi V 2
2.63582
C Count
10
Kappa 1
10
Kappa 2
5.76
Kappa 3
7
Mol Log P
3.475000000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
50.524
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
GQVMHMFBVWSSPF-SOYUKNQTSA-N
Is Chiral
0
Ob Score
14.88514.8853825414.885383
Suppress
0
Tcm Name
当归
Admet Bbb
0.952
Chi V 3 C
0.45534
Chi V 3 P
1.24401
Es Sum D O
0
Es Sum T N
0
E Adj Equ
65.3143
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.14704
Jurs Rncs
4.4748
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
332.582
Jurs Tasa
332.582
Jurs Tpsa
0
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
48.544
Shadow Xz
30.0255
Shadow Yz
17.5118
Shadow Nu
3.15513
Tcm Name2
DANG GUI
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/310.mol2
Reference
2
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
9.22
Kappa 2 Am
5.04062
Kappa 3 Am
6.22
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
8.374
Es Sum Dss C
2.636
Es Sum S Ch3
8.321
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-332.582
Jurs Dpsa 3
16.9782
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.57578
Jurs Fnsa 3
-0.05105
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
332.582
Jurs Pnsa 2
-191.491
Jurs Pnsa 3
-16.9782
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
110.611
Jurs Wnsa 2
-63.6864
Jurs Wnsa 3
-5.64664
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese Angelica
Level1 Name
5.理气药(22-22)
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
3.58
Admet Ext Ppb
0.034188
Drug Likeness
0.51
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
4
Es Count Dss C
2
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
16
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
2.31824
Shadow Xyfrac
0.6863
Shadow Xzfrac
0.82304
Shadow Yzfrac
0.78114
Strain Energy
0.43
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
136.125
Molecular Sasa
351.809
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7286
Shadow Ylength
6.59287
Shadow Zlength
3.40035
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
C/C=C(\C)/C=C/C=C(C)C
Molecular Savol
304.326
Molecule Weight
136.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.48335
Admet Solubility
-3.625
Canonical Smiles
CC=C(C)C=CC=C(C)C
Herb Alias Names
Alloocimene673-84-72,6-Dimethyl-2,4,6-octatrieneALLO-OCIMENE3016-19-1(4E,6E)-2,6-dimethylocta-2,4,6-triene(4E,6E)-Alloocimenetrans,trans-Alloocimene(4E,6E)-Allocimene(E,E)-2,6-Dimethyl-2,4,6-octatriene
Minimized Energy
3.64
Molecular Weight
136.130
Molecular Volume
139.6
Molecular Weight
136.23136.234
Molecule Formula
C10H16
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.973
Admet Ext Hepatotoxic
-1.25617
Admet Unknown Alog P98
0
Molecular Surface Area
196.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
10.3496
Fda Maximum Daily Dose (Fdamdd)
0.7990.865
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0667
Admet Ext Ppb Applicability#Mdpvalue
0.797228
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.99423
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002552
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.091159
Quantitative Estimate Of Drug Likeness（Qed）
0.510