Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44570
- Core Entity Id
- 87581
- Source Entity Count
- 1
- Preferred Name
- 1,2,3,4-Tetrahydro-1,6-dimethyl-4-(1-methylethyl)-naphthalene
- Name En
- Pubchem Id
- 6429022
- Smiles Canonical
- Cc1ccc2c(c1)[C@@H](C(C)C)CC[C@@H]2C
- Molecular Formula
- C15H22
- Molecular Weight
- 202.3350
- Inchikey
- PGTJIOWQJWHTJJ-QWHCGFSZSA-N
- Inchi
- InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.0400
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 0.0000
- Molecular Volume
- 193.7900
- Alogp
- 5.0400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2,3,4-Tetrahydro-1,6-dimethyl-4-(1-methylethyl)-naphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,4-Tetrahydro-1,6-dimethyl-4-(1-methylethyl)-naphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Calamenene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
calamenene
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Calamenene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
藿香;樟木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUO XIANG;ZHANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wrinkled Gianthyssop;Camphortree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(- )-calamenene;trans-calamenene
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinalCalamenenecis-Calamenene藿香;樟木HUO XIANG;ZHANG MUWrinkled Gianthyssop;Camphortree(- )-calamenene;trans-calamenene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019326HBIN019327
Tcmid
334273602736861
Sym Map
SMIT22780
Tcm Id
210556020
Tcmbank
TCMBANKIN015536TCMBANKIN038840TCMBANKIN051662TCMBANKIN060455
Etcm Ingredient
1,2,3,4-Tetrahydro-1,6-dimethyl-4-(1-methylethyl)-naphthalenecis-Calamenene
Itcmdb Generated
ITX-INGREDIENT-4EC6D7203A03ITX-INGREDIENT-C0BE14459A12ITX-INGREDIENT-B9FF9057BAC2ITX-INGREDIENT-5AF87711614CITX-INGREDIENT-EAB762486852
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18989
Jx
2.46371
Jy
2.46371
Bic
0.75093
Cic
0.71699
Phi
2.85974
Sic
0.81648
Log D
5.04
Sc 0
15
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
5.04
Chi 0
10.9996
Chi 1
7.09222
Chi 2
6.70843
Pmi X
97.5174
Energy
17.91
Sc 3 C
6
Sc 3 P
30
Smiles
[C@]1([H])(C([H])([H])[H])c(c([H])c([H])c(C([H])([H])[H])c2[H])c2[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
78
37 Flag
37
Chi 3 C
1.26595
Chi 3 P
5.30976
Chi V 0
10.3783
Chi V 1
6.19726
Chi V 2
5.46127
C Count
15
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.24
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
66.828
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.97402
Is Chiral
0
Suppress
0
Tcm Name
川芎
Admet Bbb
1.404
Chi V 3 C
0.98864
Chi V 3 P
3.8881
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
36.0389
Jurs Rasa
1
Jurs Rncg
0.08981
Jurs Rncs
4.46878
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
381.37
Jurs Tasa
381.37
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
63.286
Shadow Xz
32.1156
Shadow Yz
30.3123
Shadow Nu
2.45565
Tcm Name2
HUO XIANG;ZHANG MU
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/1,2,3,4-Tetrahydro-1,6-dimethyl-4-(1-methylethyl)-naphthalene.mol2
Reference
2, 6
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
10.7284
Kappa 2 Am
3.99839
Kappa 3 Am
1.9492
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.025
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.641
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
9.278
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-381.37
Jurs Dpsa 3
19.6364
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.69231
Jurs Fnsa 3
-0.05149
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
381.37
Jurs Pnsa 2
-264.025
Jurs Pnsa 3
-19.6364
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
145.443
Jurs Wnsa 2
-100.691
Jurs Wnsa 3
-7.48874
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
2.73
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.323
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
5.04
Admet Ext Ppb
2.87762
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.87204
Shadow Xyfrac
0.65114
Shadow Xzfrac
0.76937
Shadow Yzfrac
0.76587
Strain Energy
14.28
Es Count Ss Ch2
2
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
202.172
Molecular Sasa
411.632
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1245
Shadow Ylength
9.59968
Shadow Zlength
4.12292
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Molecular Savol
353.053
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.68695
Admet Solubility
-5.801
Minimized Energy
3.63
Molecular Weight
202.170
Molecular Volume
193.79
Molecular Weight
202.335
Num Macro Chains
0
Molecular Formula
C15H22
Molecular Formula
C15H22
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
-5.034
Admet Ext Hepatotoxic
-3.14596
Admet Unknown Alog P98
0
Molecular Surface Area
239.6
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
7.59421
Fda Maximum Daily Dose (Fdamdd)
0.898
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.744
Admet Ext Ppb Applicability#Mdpvalue
0.999999
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.79008
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.932437
Quantitative Estimate Of Drug Likeness（Qed）
0.622