ITCMDBv1
IngredientID 10387

Longipinene

C15H24

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Herb: 12Ingredient: 1Target: 8Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10387
Core Entity Id
14706
Source Entity Count
1
Preferred Name
Longipinene
Name En
Pubchem Id
12311396
Smiles Canonical
CC1=CC[C@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
HICYDYJTCDBHMZ-COMQUAJESA-N
Inchi
InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3
Isomeric Smiles
CC1=CCC2C3C1C2(CCCC3(C)C)C
Cas Id
Ob Score
17.0070
Mol Logp
4.4150
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
0.5130
Polar Surface Area
0.0000
Molecular Volume
200.9900
Alogp
4.1230

Names

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

Name
()-Alpha-Longipinene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+ )-Α-Longipinene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
()-Alpha-Longipinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+ )-Α-Longipinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-alpha-longipinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
.alpha.-Longipinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.alpha.-longipinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-Longipinene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longipinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Longipinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
α-Longipinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
α-Longipinene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
柴胡(北柴胡)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
柴胡;五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHAI HU;WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Thorowax;Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-alpha-Longipinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,7R,8R)-2,6,6,9-Tetramethyltricyclo[5.4.0.02.8]undec-9-ene
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(rac)-alpha-longipinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(rac)-alpha-longipinene
Role
alias
Source
HERB_v2
Preferred
No
Name
104AN9V5Q1
Role
alias
Source
HERB_v2
Preferred
No
Name
104AN9V5Q1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3,7,9-Tetramethyltricyclo(5.4.0.0(2,8))undec-9-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3,7,9-Tetramethyltricyclo(5.4.0.0(2,8))undec-9-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
5989-08-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5989-08-2
Role
alias
Source
HERB_v2
Preferred
No
Name
62638_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:62753
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:62753
Role
alias
Source
itcmdb_public
Preferred
No
Name
HICYDYJTCDBHMZ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
HICYDYJTCDBHMZ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Longipinene
Role
alias
Source
HERB_v2
Preferred
No
Name
Longipinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Longipinene (~75%)
Role
alias
Source
HERB_v2
Preferred
No
Name
Longipinene (~75%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tricyclo(5.4.0.0(2,8))undec-9-ene, 3,3,7,9-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tricyclo(5.4.0.0(2,8))undec-9-ene, 3,3,7,9-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-104AN9V5Q1
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-104AN9V5Q1
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Longipinene
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

()-Alpha-Longipinene(+ )-Α-Longipinene(+)-alpha-longipinene.alpha.-LongipineneAlpha-Longipineneα-Longipinene柴胡(北柴胡)柴胡;五味子(北五味子)CHAI HUCHAI HU;WU WEI ZIChinese ThorowaxChinese Thorowax;Chinese MagnoIiavine(1R,2S,7R,8R)-2,6,6,9-Tetramethyltricyclo[5.4.0.02.8]undec-9-ene(1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene(rac)-alpha-longipinene104AN9V5Q12,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene3,3,7,9-Tetramethyltricyclo(5.4.0.0(2,8))undec-9-ene5989-08-262638_FLUKACHEBI:62753HICYDYJTCDBHMZ-UHFFFAOYSA-NLongipinene (~75%)Tricyclo(5.4.0.0(2,8))undec-9-ene, 3,3,7,9-tetramethyl-UNII-104AN9V5Q1

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015587HBIN015588HBIN015589HBIN015590HBIN033516
Npass
NPC199474NPC225463
Tcmid
129633145833153331543585336833
Tcmsp
MOL000025MOL001132MOL003541
Sym Map
SMIT02713SMIT03601SMIT05598SMIT16334SMIT19607
Pub Chem
12311396520957
Tcmbank
TCMBANKIN006372TCMBANKIN045878TCMBANKIN056385TCMBANKIN060010
Etcm Ingredient
Alpha-Longipineneα-Longipineneβ-longipinene
Itcmdb Generated
ITX-INGREDIENT-1F2798632AE0ITX-INGREDIENT-483601C2D8E7ITX-INGREDIENT-5620E3B1738BITX-INGREDIENT-6E51EFFB4A4DITX-INGREDIENT-82A9A439B48AITX-INGREDIENT-BE12D78786E8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.24022
Jx
2.05902
Jy
2.05902
Bic
0.77704
Cic
0.66666
Phi
1.78739
Sic
0.82936
Log D
4.123
Sc 0
15
Sc 1
17
Sc 2
29
Type
Other ingredients
Alog P
4.123
Chi 0
10.8449
Chi 1
6.96697
Chi 2
7.56064
In Ch I
InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15+/m1/s1
Mol Wt
204.3569999999999
Pmi X
74.4288
Energy
54.68
Sc 3 C
12
Sc 3 P
43
Smiles
C1([H])=C(C([H])([H])[H])[C@]2([H])[C@]3([H])[C@@]([H])([C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C1([H])[H]CC1=CCC2C3C1C2(CCCC3(C)C)C
Zagreb
92
Chi 3 C
2.28924
Chi 3 P
6.41392
Chi V 0
10.6378
Chi V 1
6.63364
Chi V 2
7.14174
Kappa 1
10.173
Kappa 2
2.81331
Kappa 3
1.09031
Mol Log P
4.415000000000004
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
65.694
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
-0.00001
Dipole Z
-0.00001
Iac Mean
0.96123
In Ch Ikey
HICYDYJTCDBHMZ-COMQUAJESA-NHICYDYJTCDBHMZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
17.00717.0074812253.26153.2610838557.47157.4711648957.471165
Suppress
01
Tcm Name
柴胡(北柴胡)柴胡;五味子(北五味子)
Admet Bbb
1.12
Chi V 3 C
2.20731
Chi V 3 P
5.97339
Es Sum D O
0
Es Sum T N
0
E Adj Equ
209.037
E Adj Mag
339.763
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.12556
Jurs Rncs
3.24496
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
368.327
Jurs Tasa
368.327
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
45.3298
Shadow Xz
43.6659
Shadow Yz
35.244
Shadow Nu
1.28874
Tcm Name2
CHAI HUCHAI HU;WU WEI ZI
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4968.mol2/TCM_database/2007_3d_all/12969.mol2
Reference
22, 1521
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
9.93024
Kappa 2 Am
2.69992
Kappa 3 Am
1.0367
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
1
Num Rings7
1
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
2.522
Es Sum Dss C
1.708
Es Sum S Ch3
9.977
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-368.327
Jurs Dpsa 3
19.059
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.6764
Jurs Fnsa 3
-0.05175
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
368.327
Jurs Pnsa 2
-249.137
Jurs Pnsa 3
-19.059
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
135.665
Jurs Wnsa 2
-91.7639
Jurs Wnsa 3
-7.01997
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese ThorowaxChinese Thorowax;Chinese MagnoIiavine
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
5.758
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.923
Es Sum Sss Nh
0
Es Sum Ssss C
1.275
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.123
Admet Ext Ppb
0.886511
Drug Likeness
0.513
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
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
24
Num Ring Bonds
13
Organic Count
15
Rad Of Gyration
1.65419
Shadow Xyfrac
0.68588
Shadow Xzfrac
0.70222
Shadow Yzfrac
0.68725
Strain Energy
2.33
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
381.505
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.95194
Shadow Ylength
7.38269
Shadow Zlength
6.94625
Admet Bbb Level
0
Isomeric Smiles
CC1=CCC2C3C1C2(CCCC3(C)C)CCC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CCCC3(C)C)C
Molecular Savol
323.237
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
13
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.089218
Admet Solubility
-5.428
Canonical Smiles
CC1=CCC2C3C1C2(CCCC3(C)C)C
Herb Alias Names
alpha-Longipinene(+)-alpha-Longipinene2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene5989-08-2(+)-.alpha.-LongipineneCHEBI:62753(rac)-alpha-longipinene2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-eneHICYDYJTCDBHMZ-UHFFFAOYSA-N
Minimized Energy
52.35
Molecular Weight
204.190
Molecular Volume
200.99
Molecular Weight
204.35 g/mol204.351204.39
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2713.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
4
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.493
Admet Ext Hepatotoxic
-4.83207
Admet Unknown Alog P98
0
Molecular Surface Area
242.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
8.22908
Fda Maximum Daily Dose (Fdamdd)
0.0560.1060.195
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0167
Admet Ext Ppb Applicability#Mdpvalue
0.999944
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.75577
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021458
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.938414
Quantitative Estimate Of Drug Likeness（Qed）
0.513