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
- 13396
- Core Entity Id
- 18059
- Source Entity Count
- 1
- Preferred Name
- Calacorene
- Name En
- Pubchem Id
- 12302243
- Smiles Canonical
- CC1=CC2=C(C=C1)C(=C)CCC2C(C)C
- Molecular Formula
- C15H20
- Molecular Weight
- 200.3250
- Inchikey
- CUUMXRBKJIDIAY-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3/t13-/m0/s1
- Isomeric Smiles
- CC1=CC[C@H](C2=C1C=CC(=C2)C)C(C)C
- Cas Id
- 21391-99-1
- Ob Score
- 16.1970
- 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
- 187.9600
- Alogp
- 4.7900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calacorene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calacorene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calacorene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
calacorene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
β-calacorene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
啤酒花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
樟木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI JIU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Camphortree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
European Hop Female-flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-1-Isopropyl-4,7-dimethyl-1,2-dihydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1-Isopropyl-4,7-dimethyl-1,2-dihydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
21391-99-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
21391-99-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-1099815
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-1099815
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201020798
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201020798
Role
alias
Source
HERB_v2
Preferred
No
Name
G89267
Role
alias
Source
HERB_v2
Preferred
No
Name
G89267
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12982
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12982
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Calacorene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Calacorene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-calacorene
Role
alias
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
杜松果实; 樟木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU SONG SHI; ZHANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Stiffleaf juniper Fruit; Camphortree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
alpha-calacorene
Role
alias
Source
TCMBank
Preferred
No
Name
α-calacorene
Role
alias
Source
TCMBank
Preferred
No
Name
Alpha-Calacorene
Role
preferred
Source
SymMap_v2
Preferred
Yes
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
Aliases
Additional names normalized into the restored final schema.
β-calacorene丁香啤酒花樟木PI JIU HUAZHANG MUCamphortreeEugenia caryopyhllataEuropean Hop Female-flower(1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene(S)-1-Isopropyl-4,7-dimethyl-1,2-dihydronaphthalene21391-99-1CS-1099815DTXSID201020798G89267HY-N12982alpha-Calacorenebeta-calacorene17.温里药(11-13)interior-warming medicinal杜松果实; 樟木DU SONG SHI; ZHANG MUStiffleaf juniper Fruit; Camphortreeα-calacorene花椒Zanthoxylum bungeanumPricklyash peel
Cross References
Trusted external identifiers retained for this final record.
Cas
21391-99-1
Herb
HBIN019321HBIN015427
Npass
NPC74474
Tcmid
293530717
Tcmsp
MOL003573MOL012094
Sym Map
SMIT05623SMIT22292
Tcm Id
60226954
Pub Chem
12302243
Tcmbank
TCMBANKIN014288TCMBANKIN024411TCMBANKIN040260TCMBANKIN044591TCMBANKIN059979TCMBANKIN055305TCMBANKIN010502
Etcm Ingredient
calacoreneα-Calacoreneβ-calacorenealpha-Calacorene
Itcmdb Generated
ITX-INGREDIENT-4E48F47330D1ITX-INGREDIENT-5D627A598D33ITX-INGREDIENT-66E0B1FB6D6CITX-INGREDIENT-9AA7A9C09F06ITX-INGREDIENT-BC8DB5B26485ITX-INGREDIENT-DC986E51F380ITX-INGREDIENT-42037375D7E4ITX-INGREDIENT-7983C59E52F4ITX-INGREDIENT-87553FE8250B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
2.5304
Jy
2.5304
Bic
0.81141
Cic
0.39999
Phi
2.68499
Sic
0.89761
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/h5-7,9-10,13H,8H2,1-4H3/t13-/m0/s1
Mol Wt
200.325
Pmi X
98.1553
Cas Id
21391-99-1
Energy
17.62
Sc 3 C
6
Sc 3 P
30
Smiles
CC1=CC2=C(C=C1)C(=C)CCC2C(C)CCC1=CCC(C2=C1C=CC(=C2)C)C(C)Cc12c([C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C1C([H])([H])[H])c([H])c(C([H])([H])[H])c([H])c2[H]
Zagreb
78
37 Flag
37
Chi 3 C
1.26595
Chi 3 P
5.30976
Chi V 0
10.1712
Chi V 1
5.86991
Chi V 2
5.06405
C Count
15
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.24
Mol Log P
4.541620000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.678
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.98522
In Ch Ikey
CUUMXRBKJIDIAY-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
16.19716.19720216.1972020618.5344626718.534463
Suppress
0
Tcm Name
丁香啤酒花樟木
Admet Bbb
1.327
Chi V 3 C
0.91769
Chi V 3 P
3.51408
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
0.11761
Jurs Rncs
3.3805
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
382.819
Jurs Tasa
382.819
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
62.9518
Shadow Xz
32.657
Shadow Yz
31.5958
Shadow Nu
2.18172
Tcm Name2
PI JIU HUAZHANG MU
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/Calacorene.mol2/TCM_database/2007_3d_all/02935.mol2/TCM_database/2007_3d_all/02936.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
6.875
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.407
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.391
Es Sum Dss C
1.446
Es Sum S Ch3
9.062
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-382.819
Jurs Dpsa 3
19.274
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.68295
Jurs Fnsa 3
-0.05035
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
382.819
Jurs Pnsa 2
-261.444
Jurs Pnsa 3
-19.274
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
146.55
Jurs Wnsa 2
-100.086
Jurs Wnsa 3
-7.37847
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CamphortreeEugenia caryopyhllataEuropean Hop Female-flower
Level1 Name
17.温里药(11-13)
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
1.208
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.442
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
1.8964
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
1.91447
Shadow Xyfrac
0.64065
Shadow Xzfrac
0.69607
Shadow Yzfrac
0.70153
Strain Energy
14.28
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
10.1172
Shadow Ylength
9.71234
Shadow Zlength
4.63723
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC[C@H](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
-1.18078
Admet Solubility
-5.583
Canonical Smiles
CC1=CCC(C2=C1C=CC(=C2)C)C(C)C
Herb Alias Names
alpha-Calacorene21391-99-1(S)-1-Isopropyl-4,7-dimethyl-1,2-dihydronaphthalene(1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene(1S)-4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthaleneDTXSID201020798HY-N12982CS-1099815G89267
Minimized Energy
3.34
Molecular Weight
200.160
Molecular Volume
187.96
Molecular Weight
200.319200.32200.32g/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
-4.775
Admet Ext Hepatotoxic
-3.62081
Admet Unknown Alog P98
0
Molecular Surface Area
237.51
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
10.0645
Fda Maximum Daily Dose (Fdamdd)
0.4860.7490.896
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7129
Admet Ext Ppb Applicability#Mdpvalue
0.888733
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
11.2413
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002797
Quantitative Estimate Of Drug Likeness（Qed）
0.624