ITCMDBv1
IngredientID 43

21987_fluka

C10H16

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Herb: 12Ingredient: 1Target: 10Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
43
Core Entity Id
461
Source Entity Count
1
Preferred Name
21987_fluka
Name En
Pubchem Id
6430755
Smiles Canonical
CC1=CC2C(C2(C)C)CC1
Molecular Formula
C10H16
Molecular Weight
136.2380
Inchikey
IBVJWOMJGCHRRW-DTWKUNHWSA-N
Inchi
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8+,9?/m0/s1
Isomeric Smiles
CC1=C[C@@H]2[C@@H](C2(C)C)CC1
Cas Id
554-61-0
Ob Score
40.9210
Mol Logp
2.8546
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
0.4490
Polar Surface Area
0.0000
Molecular Volume
138.9100
Alogp
2.8720

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
.Alpha.-Carene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
21987_Fluka
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
.Alpha.-Carene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
.alpha.-Carene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.alpha.-Carene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
.alpha.-carene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
.alpha.-carene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
21987_FLUKA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21987_Fluka
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
21987_fluka
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
21987_fluka
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,7,7-trimethyl-bicyclo[4,1,0]hept-2-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,7,7-trimethyl-bicyclo[4,1,0]hept-2-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,7,7-trimethyl-bicyclo[4,1,0]hept-2-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-2-carene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-2-carene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4R)-4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,6S)-3,7,7-Trimethylbicyclo(4.1.0)hept-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R)-cis-4-Carene
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3R,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-4-ene
Role
alias
Source
TCMBank
Preferred
No
Name
0EM71G38BA
Role
alias
Source
HERB_v2
Preferred
No
Name
0EM71G38BA
Role
alias
Source
itcmdb_public
Preferred
No
Name
554-61-0
Role
alias
Source
HERB_v2
Preferred
No
Name
554-61-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(4.1.0)hept-2-ene, 3,7,7-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(4.1.0)hept-2-ene, 3,7,7-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(4.1.0)hept-2-ene, 3,7,7-trimethyl-, (1R,6S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(4.1.0)hept-2-ene, 3,7,7-trimethyl-, (1R,6S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
F03R774450
Role
alias
Source
HERB_v2
Preferred
No
Name
F03R774450
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0EM71G38BA
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0EM71G38BA
Role
alias
Source
itcmdb_public
Preferred
No
Name
()-2-Carene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Carene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-carene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,7,7-Trimethylbicyclo[4.1.0]hept-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7,7-trimethylbicyclo[4.1.0]hept-4-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS025295339
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:184750
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2286984
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-070610
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00858821
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-2-carene
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

.Alpha.-Carene3,7,7-trimethyl-bicyclo[4,1,0]hept-2-ene(-)-2-carene(1R,4R)-4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene(1R,6S)-3,7,7-Trimethylbicyclo(4.1.0)hept-2-ene(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-2-ene(1S,3R)-cis-4-Carene(1S,3R,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-4-ene0EM71G38BA554-61-0Bicyclo(4.1.0)hept-2-ene, 3,7,7-trimethyl-Bicyclo(4.1.0)hept-2-ene, 3,7,7-trimethyl-, (1R,6S)-F03R774450UNII-0EM71G38BA()-2-Carene2-Carene3,7,7-Trimethylbicyclo[4.1.0]hept-2-ene4,7,7-trimethylbicyclo[4.1.0]hept-4-eneAKOS025295339CHEBI:184750CHEMBL2286984DB-070610DTXSID00858821delta-2-carene

Cross References

Trusted external identifiers retained for this final record.

Cas
554-61-01415-99-2
Herb
HBIN003537HBIN007765HBIN015434HBIN005451HBIN005452
Npass
NPC260381NPC248411
Tcmid
30568
Tcmsp
MOL002547MOL009451MOL000168
Sym Map
SMIT04766SMIT10578SMIT02823
Tcm Id
8223
Pub Chem
64307557143120779044
Tcmbank
TCMBANKIN014213TCMBANKIN017308TCMBANKIN059959TCMBANKIN011996TCMBANKIN053650
Etcm Ingredient
.alpha.-Carene(+)-2-Carene2-Carene
Itcmdb Generated
ITX-INGREDIENT-D263FED9D53EITX-INGREDIENT-6F297675957AITX-INGREDIENT-9F77939DAE30ITX-INGREDIENT-ACCBFD4DC1AD

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.84643
Jx
2.19932
Jy
2.19932
Bic
0.79399
Cic
0.47548
Phi
1.07314
Sic
0.85686
Log D
2.872
Sc 0
10
Sc 1
11
Sc 2
18
Type
Other ingredients
Alog P
2.872
Chi 0
7.35337
Chi 1
4.62102
Chi 2
4.95257
In Ch I
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8+,9?/m0/s1InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1
Mol Wt
136.238
Pmi X
24.0044
Cas Id
554-61-0
Energy
71.1
Sc 3 C
7
Sc 3 P
22
Smiles
CC1=CC2C(C2(C)C)CC1CC1CC2C(C2(C)C)C=C1
Zagreb
58
37 Flag
37
Chi 3 C
1.43506
Chi 3 P
3.748
Chi V 0
7.14626
Chi V 1
4.29449
Chi V 2
4.50533
C Count
10
Kappa 1
6.69421
Kappa 2
1.77777
Kappa 3
0.92561
Mol Log P
2.8546000000000012.998700000000001
N Count
0
O Count
0
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
44.722
Chi 3 Ch
0.16666
Dipole X
0
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
0.96123
In Ch Ikey
IBVJWOMJGCHRRW-DTWKUNHWSA-NLGNSZMLHOYDATP-ZQTLJVIJSA-N
Is Chiral
0
Ob Score
40.92140.92135440.9213544648.01248.01202248.01202239
Suppress
0
Tcm Name
花椒; 川芎
Admet Bbb
0.734
Chi V 3 C
1.32888
Chi V 3 P
3.28623
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.267
E Adj Mag
186.117
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.17502
Jurs Rncs
4.05826
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
300.459
Jurs Tasa
300.459
Jurs Tpsa
0
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
38.0901
Shadow Xz
35.2039
Shadow Yz
23.6324
Shadow Nu
1.64129
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/2-Carene.mol2
Chi V 3 Ch
0.16666
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
6.4502
Kappa 2 Am
1.66374
Kappa 3 Am
0.85432
Num Hdonors
0
Num Chains
3
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
2.494
Es Sum Dss C
1.617
Es Sum S Ch3
7.068
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-300.459
Jurs Dpsa 3
14.6425
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.46618
Jurs Fnsa 3
-0.04874
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
300.459
Jurs Pnsa 2
-140.067
Jurs Pnsa 3
-14.6425
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
90.2754
Jurs Wnsa 2
-42.0844
Jurs Wnsa 3
-4.39947
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Pricklyash peel;CHUAN XIONG
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
2.796
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.955
Es Sum Sss Nh
0
Es Sum Ssss C
0.65
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.872
Admet Ext Ppb
0.678998
Drug Likeness
0.449
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
1
Es Count Dss C
1
Es Count S Ch3
3
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
8
Organic Count
10
Rad Of Gyration
1.35089
Shadow Xyfrac
0.66122
Shadow Xzfrac
0.62312
Shadow Yzfrac
0.67333
Strain Energy
4.99
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
136.125
Molecular Sasa
303.036
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.6294
Shadow Ylength
5.98223
Shadow Zlength
5.86696
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=C[C@@H]2[C@@H](C2(C)C)CC1C[C@@H]1CC2[C@H](C2(C)C)C=C1
Molecular Savol
258.918
Molecule Weight
136.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.83447
Admet Solubility
-3.665
Canonical Smiles
CC1=CC2C(C2(C)C)CC1CC1CC2C(C2(C)C)C=C1
Minimized Energy
66.11
Molecular Weight
136.130
Molecular Volume
138.91
Molecular Weight
136.23
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.428
Admet Ext Hepatotoxic
-5.34519
Admet Unknown Alog P98
0
Molecular Surface Area
165.62
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
8.74348
Fda Maximum Daily Dose (Fdamdd)
0.316
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.259
Admet Ext Ppb Applicability#Mdpvalue
0.999018
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.13576
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013525
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.389777
Quantitative Estimate Of Drug Likeness（Qed）
0.449