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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10300
- Core Entity Id
- 14608
- Source Entity Count
- 1
- Preferred Name
- Alpha-corocalene
- Name En
- Pubchem Id
- 5316074
- Smiles Canonical
- CC1=CC2=C(C=CC(=C2CC1)C)C(C)C
- Molecular Formula
- C15H20
- Molecular Weight
- 200.3250
- Inchikey
- VTUZIFHLLUSULC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8-10H,5,7H2,1-4H3
- Isomeric Smiles
- CC1=CC2=C(C=CC(=C2CC1)C)C(C)C
- Cas Id
- Ob Score
- 13.9746
- Mol Logp
- 4.4679
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6270
- Polar Surface Area
- 0.0000
- Molecular Volume
- 191.3900
- Alogp
- 5.0250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Corocalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-corocalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-corocalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Corocalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Corocalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
.alpha.-Corocalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Corocalene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dihydro-3,8-dimethyl-5-(1-methylethyl)naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydro-3,8-dimethyl-5-(1-methylethyl)naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dihydro-3,8-dimethyl-5-(1-methylethyl)naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dihydro-5-isopropyl-3,8-dimethylnaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dihydro-5-isopropyl-3,8-dimethylnaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydro-5-isopropyl-3,8-dimethylnaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Dimethyl-4-isopropyl-7,8-dihydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Dimethyl-4-isopropyl-7,8-dihydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-dimethyl-4-isopropyl-7,8-dihydro-naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
20129-39-9
Role
alias
Source
TCMBank
Preferred
No
Name
3,8-dimethyl-5-(propan-2-yl)-1,2-dihydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dimethyl-5-(propan-2-yl)-1,2-dihydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-dimethyl-5-propan-2-yl-1,2-dihydronaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
4-ISOPROPYL-1,6-DIMETHYL-7,8-DIHYDRONAPHTHALENE
Role
alias
Source
TCMBank
Preferred
No
Name
5-Isopropyl-3,8-dimethyl-1,2-dihydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropyl-3,8-dimethyl-1,2-dihydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-isopropyl-3,8-dimethyl-1,2-dihydronaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTTR
Role
alias
Source
TCMBank
Preferred
No
Name
Cadina-1(6),4,7,9-tetraene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cadina-1(6),4,7,9-tetraene
Role
alias
Source
HERB_v2
Preferred
No
Name
Cadina-1(6),4,7,9-tetraene
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, 1,2-dihydro-3,8-dimethyl-5-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,2-dihydro-3,8-dimethyl-5-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, 1,2-dihydro-3,8-dimethyl-5-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
VTUZIFHLLUSULC-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
a-Corocalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Corocalene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-corocalene
Role
alias
Source
TCMBank
Preferred
No
Name
α-corocalene
Role
alias
Source
TCMBank
Preferred
No
Name
啤酒花;樟木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI JIU HUA;ZHANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European Hop FemaIe-fIower;Camphortree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.alpha.-Corocalene1,2-Dihydro-3,8-dimethyl-5-(1-methylethyl)naphthalene1,2-Dihydro-5-isopropyl-3,8-dimethylnaphthalene1,6-Dimethyl-4-isopropyl-7,8-dihydronaphthalene1,6-dimethyl-4-isopropyl-7,8-dihydro-naphthalene20129-39-93,8-dimethyl-5-(propan-2-yl)-1,2-dihydronaphthalene3,8-dimethyl-5-propan-2-yl-1,2-dihydronaphthalene4-ISOPROPYL-1,6-DIMETHYL-7,8-DIHYDRONAPHTHALENE5-Isopropyl-3,8-dimethyl-1,2-dihydronaphthaleneAC1NSTTRCadina-1(6),4,7,9-tetraeneNaphthalene, 1,2-dihydro-3,8-dimethyl-5-(1-methylethyl)-VTUZIFHLLUSULC-UHFFFAOYSA-Na-Corocaleneα-corocalene啤酒花;樟木PI JIU HUA;ZHANG MUEuropean Hop FemaIe-fIower;Camphortree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015464
Npass
NPC109782
Tcmid
308094076
Tcmsp
MOL005540
Sym Map
SMIT07285SMIT19144
Pub Chem
5316074
Tcmbank
TCMBANKIN027155TCMBANKIN055502
Etcm Ingredient
alpha-Corocalene
Itcmdb Generated
ITX-INGREDIENT-4C702800277CITX-INGREDIENT-6FA21AC7C92D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37355
Jx
2.63235
Jy
2.63235
Bic
0.78056
Cic
0.53333
Phi
2.68499
Sic
0.86348
Log D
5.025
Sc 0
15
Sc 1
16
Sc 2
23
Alog P
5.025
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/h6,8-10H,5,7H2,1-4H3
Mol Wt
200.325
Pmi X
97.8754
Energy
22.82
Sc 3 C
6
Sc 3 P
30
Smiles
CC1=CC2=C(C=CC(=C2CC1)C)C(C)C
Zagreb
78
Chi 3 C
1.26595
Chi 3 P
5.30976
Chi V 0
10.2236
Chi V 1
5.88851
Chi V 2
5.0093
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.24
Mol Log P
4.467920000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.17
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
0
Iac Mean
0.98522
In Ch Ikey
VTUZIFHLLUSULC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
13.9746197613.9746213.975
Suppress
1
Tcm Name
啤酒花;樟木
Admet Bbb
1.399
Chi V 3 C
0.88102
Chi V 3 P
3.4071
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
0.1099
Jurs Rncs
0.50433
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
379.679
Jurs Tasa
379.679
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
63.2234
Shadow Xz
32.9044
Shadow Yz
30.8398
Shadow Nu
2.37767
Tcm Name2
PI JIU HUA;ZHANG MU
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/1636.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
4.579
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.049
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.39
Es Sum Dss C
1.523
Es Sum S Ch3
9.039
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-379.679
Jurs Dpsa 3
17.4653
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.65796
Jurs Fnsa 3
-0.04601
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
379.679
Jurs Pnsa 2
-249.814
Jurs Pnsa 3
-17.4653
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
144.156
Jurs Wnsa 2
-94.849
Jurs Wnsa 3
-6.63121
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
European Hop FemaIe-fIower;Camphortree
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
2.457
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.626
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
5.025
Admet Ext Ppb
1.6056
Drug Likeness
0.627
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
1.91794
Shadow Xyfrac
0.64305
Shadow Xzfrac
0.76024
Shadow Yzfrac
0.74582
Strain Energy
21.7
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
200.157
Molecular Sasa
411.736
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1444
Shadow Ylength
9.69176
Shadow Zlength
4.2665
Admet Bbb Level
0
Isomeric Smiles
CC1=CC2=C(C=CC(=C2CC1)C)C(C)C
Molecular Savol
355.615
Molecule Weight
200.35
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.92826
Admet Solubility
-5.788
Canonical Smiles
CC1=CC2=C(C=CC(=C2CC1)C)C(C)C
Herb Alias Names
.alpha.-CorocaleneCadina-1(6),4,7,9-tetraene5-Isopropyl-3,8-dimethyl-1,2-dihydronaphthalene1,2-Dihydro-3,8-dimethyl-5-(1-methylethyl)naphthalene1,2-Dihydro-5-isopropyl-3,8-dimethylnaphthalene1,6-Dimethyl-4-isopropyl-7,8-dihydronaphthalene3,8-dimethyl-5-(propan-2-yl)-1,2-dihydronaphthaleneNaphthalene, 1,2-dihydro-3,8-dimethyl-5-(1-methylethyl)-a-Corocalene
Minimized Energy
1.12
Molecular Weight
200.160
Molecular Volume
191.39
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
Link Ingredient Id
7285.0
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
-5.116
Admet Ext Hepatotoxic
-3.34286
Admet Unknown Alog P98
0
Molecular Surface Area
239.64
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
10.6877
Fda Maximum Daily Dose (Fdamdd)
0.749
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.2593
Admet Ext Ppb Applicability#Mdpvalue
0.647576
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
12.7395
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000006
Quantitative Estimate Of Drug Likeness（Qed）
0.627