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: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19686
- Core Entity Id
- 25063
- Source Entity Count
- 1
- Preferred Name
- Gamma-calacorene
- Name En
- Pubchem Id
- 14038842
- Smiles Canonical
- CC1CC=C(C2=C1C=CC(=C2)C)C(C)C
- Molecular Formula
- C15H20
- Molecular Weight
- 200.3250
- Inchikey
- YLIAZCIBLKJTKN-LBPRGKRZSA-N
- Inchi
- InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3/t12-/m0/s1
- Isomeric Smiles
- C[C@H]1CC=C(C2=C1C=CC(=C2)C)C(C)C
- Cas Id
- Ob Score
- 26.5470
- Mol Logp
- 4.5416
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6240
- Polar Surface Area
- 0.0000
- Molecular Volume
- 189.3300
- Alogp
- 4.7900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gamma-Calacorene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-calacorene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-calacorene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gamma-Calacorene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gamma-Calacorene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-gamma-Calacorene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-gamma-Calacorene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-1,6-dimethyl-4-propan-2-yl-1,2-dihydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-1,6-dimethyl-4-propan-2-yl-1,2-dihydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
24048-45-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
24048-45-1
Role
alias
Source
HERB_v2
Preferred
No
Name
56F0GTV7MN
Role
alias
Source
HERB_v2
Preferred
No
Name
56F0GTV7MN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1,2-dihydro-1,6-dimethyl-4-(1-methylethyl)-, (1S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,2-dihydro-1,6-dimethyl-4-(1-methylethyl)-, (1S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q67879895
Role
alias
Source
HERB_v2
Preferred
No
Name
Q67879895
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-56F0GTV7MN
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-56F0GTV7MN
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-calacorene
Role
alias
Source
TCMBank
Preferred
No
Name
杜松果实;啤酒花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU SONG SHI;PI JIU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Stiffleaf juniper Fruit ;European Hop FemaIe-fIower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-gamma-Calacorene(1S)-1,6-dimethyl-4-propan-2-yl-1,2-dihydronaphthalene24048-45-156F0GTV7MNNaphthalene, 1,2-dihydro-1,6-dimethyl-4-(1-methylethyl)-, (1S)-Q67879895UNII-56F0GTV7MN杜松果实;啤酒花DU SONG SHI;PI JIU HUAStiffleaf juniper Fruit ;European Hop FemaIe-fIower
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027111HBIN049106
Npass
NPC36878
Tcmid
293630718
Tcmsp
MOL004050
Sym Map
SMIT06034
Pub Chem
14038842
Tcmbank
TCMBANKIN008255TCMBANKIN060409TCMBANKIN055306
Etcm Ingredient
gamma-Calacorene
Itcmdb Generated
ITX-INGREDIENT-CC6AD114FDE3ITX-INGREDIENT-38C27A9586CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45656
Jx
2.55179
Jy
2.55179
Bic
0.79977
Cic
0.45032
Phi
2.68499
Sic
0.88473
Log D
4.79
Sc 0
15
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
4.79
Chi 0
10.9996
Chi 1
7.09222
Chi 2
6.70843
In Ch I
InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3/t12-/m0/s1
Mol Wt
200.325
Pmi X
95.6901
Energy
19.62
Sc 3 C
6
Sc 3 P
30
Smiles
CC1CC=C(C2=C1C=CC(=C2)C)C(C)C
Zagreb
78
Chi 3 C
1.26595
Chi 3 P
5.30976
Chi V 0
10.1712
Chi V 1
5.9026
Chi V 2
5.04162
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.24
Mol Log P
4.541620000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
67.678
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
0.98522
In Ch Ikey
YLIAZCIBLKJTKN-LBPRGKRZSA-N
Is Chiral
0
Ob Score
26.54726.54727826.54727814
Suppress
0
Tcm Name
杜松果实;啤酒花
Admet Bbb
1.327
Chi V 3 C
0.8983
Chi V 3 P
3.36404
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
34.483
Jurs Rasa
1
Jurs Rncg
0.11811
Jurs Rncs
2.25367
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
385.959
Jurs Tasa
385.959
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
63.4815
Shadow Xz
32.0004
Shadow Yz
29.9833
Shadow Nu
2.39911
Tcm Name2
DU SONG SHI;PI JIU HUA
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/1082.mol2
Reference
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
10.4769
Kappa 2 Am
3.84417
Kappa 3 Am
1.85621
Num Hdonors
0
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
6.888
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.393
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.427
Es Sum Dss C
1.534
Es Sum S Ch3
9.07
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-385.959
Jurs Dpsa 3
19.3608
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.67568
Jurs Fnsa 3
-0.05017
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
385.959
Jurs Pnsa 2
-260.783
Jurs Pnsa 3
-19.3608
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
148.964
Jurs Wnsa 2
-100.651
Jurs Wnsa 3
-7.47248
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Stiffleaf juniper Fruit ;European Hop FemaIe-fIower
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
1.197
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.32
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
4.79
Admet Ext Ppb
1.5529
Drug Likeness
0.624
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
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
20
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.91666
Shadow Xyfrac
0.64345
Shadow Xzfrac
0.73796
Shadow Yzfrac
0.72912
Strain Energy
17.45
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
200.157
Molecular Sasa
407.328
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1996
Shadow Ylength
9.67259
Shadow Zlength
4.25141
Admet Bbb Level
0
Isomeric Smiles
C[C@H]1CC=C(C2=C1C=CC(=C2)C)C(C)C
Molecular Savol
351.752
Molecule Weight
200.35
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.528122
Admet Solubility
-5.583
Canonical Smiles
CC1CC=C(C2=C1C=CC(=C2)C)C(C)C
Herb Alias Names
56F0GTV7MN(-)-gamma-Calacorene.gamma.-Calacorene24048-45-1UNII-56F0GTV7MN(1S)-1,6-dimethyl-4-propan-2-yl-1,2-dihydronaphthalene(-)-.GAMMA.-CALACORENENaphthalene, 1,2-dihydro-1,6-dimethyl-4-(1-methylethyl)-, (1S)-Q67879895
Minimized Energy
2.17
Molecular Weight
200.160
Molecular Volume
189.33
Molecular Weight
200.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20
Molecular Formula
C15H20
Molecular Formula
C15H20
Num Rotatable Bonds
1
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
-4.769
Admet Ext Hepatotoxic
-1.77778
Admet Unknown Alog P98
0
Molecular Surface Area
237.33
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
10.2673
Fda Maximum Daily Dose (Fdamdd)
0.904
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1692
Admet Ext Ppb Applicability#Mdpvalue
0.827216
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
10.547
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000203
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.023652
Quantitative Estimate Of Drug Likeness（Qed）
0.624