ITCMDBv1
IngredientID 35237

Thujene

C10H16

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Herb: 12Ingredient: 1Target: 7Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35237
Core Entity Id
42352
Source Entity Count
1
Preferred Name
Thujene
Name En
Pubchem Id
12444324
Smiles Canonical
CC1=CC[C@]2(C(C)C)C[C@H]12
Molecular Formula
C10H16
Molecular Weight
136.2380
Inchikey
KQAZVFVOEIRWHN-UWVGGRQHSA-N
Inchi
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1
Isomeric Smiles
CC1=CCC2([C@@H]1C2)C(C)C
Cas Id
353313
Ob Score
46.4419
Mol Logp
2.9987
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
1
Drug Likeness
0.4860
Polar Surface Area
0.0000
Molecular Volume
141.6500
Alogp
2.8720

Names

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

Name
(5S)-1-Isopropyl-4-Methylbicyclo[3.1.0]Hex-3-Ene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(5S)-1-Isopropyl-4-Methylbicyclo[3.1.0]Hex-3-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5S)-1-isopropyl-4-methylbicyclo[3.1.0]hex-3-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5s)-1-isopropyl-4-methylbicyclo[3.1.0]hex-3-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5s)-1-isopropyl-4-methylbicyclo[3.1.0]hex-3-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thujene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thujene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thujene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thujene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
橘皮(陈皮);黄花蒿;生姜;羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU PI;HUANG HUA HAO;SHENG JIANG;QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tangerine Pericarp;Sweet Wormwood;Fresh Common Ginger ;Incised Notopterygium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-alpha-thujene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-alpha-thujene
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-1-isopropyl-4-methyl-bicyclo[3.1.0]hex-3-ene
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-4-methyl-1-propan-2-yl-bicyclo[3.1.0]hex-3-ene
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 220-686-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 220-686-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
O47H0626QK
Role
alias
Source
itcmdb_public
Preferred
No
Name
O47H0626QK
Role
alias
Source
HERB_v2
Preferred
No
Name
Origanene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Origanene
Role
alias
Source
HERB_v2
Preferred
No
Name
U9HIP11C7C
Role
alias
Source
HERB_v2
Preferred
No
Name
U9HIP11C7C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-O47H0626QK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-O47H0626QK
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-U9HIP11C7C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-U9HIP11C7C
Role
alias
Source
HERB_v2
Preferred
No
Name
thujiene
Role
alias
Source
HERB_v2
Preferred
No
Name
thujiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-thujene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methyl-5-(1-methyl-ethyl)-bicyclo[3.1.0]hex-2-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
alpha-Thujene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香橼;乳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANG YUAN;RU XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(5S)-1-Isopropyl-4-Methylbicyclo[3.1.0]Hex-3-Ene橘皮(陈皮);黄花蒿;生姜;羌活JU PI;HUANG HUA HAO;SHENG JIANG;QIANG HUOTangerine Pericarp;Sweet Wormwood;Fresh Common Ginger ;Incised Notopterygium(+)-alpha-thujene(5S)-1-isopropyl-4-methyl-bicyclo[3.1.0]hex-3-ene(5S)-4-methyl-1-propan-2-yl-bicyclo[3.1.0]hex-3-eneEINECS 220-686-7O47H0626QKOriganeneU9HIP11C7CUNII-O47H0626QKUNII-U9HIP11C7Cthujiene3-thujene2-Methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene2-methyl-5-(1-methyl-ethyl)-bicyclo[3.1.0]hex-2-ene陈皮Pericarpium Citri Reticulatae5.理气药(22-22)qi-regulating medicinalalpha-Thujene胡荽花椒香橼;乳香Citrus medica LZanthoxylum bungeanumCoriandrum sativum L.Pricklyash peelXIANG YUAN;RU XIANG1.解表药(28-28)17.温里药(11-13)exterior-releasing medicinalinterior-warming medicinal1.发散风寒药(16-16)1.活血止痛药(7-7)blood-activating analgesic medicinalwind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006838HBIN011920HBIN046367
Npass
NPC207589NPC236705
Tcmid
213333530339835
Tcmsp
MOL000914
Sym Map
SMIT01644SMIT03412
Tcm Id
24043240444936862
Pub Chem
124443246451618
Tcmbank
TCMBANKIN031694TCMBANKIN052436TCMBANKIN060332TCMBANKIN009122TCMBANKIN057659TCMBANKIN034010TCMBANKIN050602TCMBANKIN053688
Etcm Ingredient
3-thujene2-Methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-enealpha-Thujene
Itcmdb Generated
ITX-INGREDIENT-3ED4A5DC3077ITX-INGREDIENT-5F2804648C0FITX-INGREDIENT-BE30A1D1432CITX-INGREDIENT-A74C528B529AITX-INGREDIENT-A8E2460E4E6DITX-INGREDIENT-0136930990A4ITX-INGREDIENT-435E8D54BB94ITX-INGREDIENT-5EF19D032346ITX-INGREDIENT-AAF617DC7E19

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.92192
Jx
2.16631
Jy
2.16631
Bic
0.81505
Cic
0.39999
Phi
1.07314
Sic
0.87958
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
4.66633
Chi 2
4.71444
In Ch I
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10?/m1/s1
Mol Wt
136.238
Pmi X
23.2342
Cas Id
353313
Energy
59.46
Sc 3 C
7
Sc 3 P
24
Smiles
C1(C([H])([H])[H])=C([H])C([H])([H])[C@](C([H])(C([H])([H])[H])C([H])([H])[H])(C2([H])[H])[C@@]12[H]CC1C=CC2(C1C2)C(C)C
Zagreb
58
37 Flag
37
Chi 3 C
1.1666
Chi 3 P
3.876
Chi V 0
7.14626
Chi V 1
4.333
Chi V 2
4.29683
C Count
10
Kappa 1
6.69421
Kappa 2
1.77777
Kappa 3
0.77777
Mol Log P
2.998700000000001
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
0.20412
Dipole X
0
Dipole Y
-1e-05
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
KQAZVFVOEIRWHN-UWVGGRQHSA-NKQAZVFVOEIRWHN-YHMJZVADSA-N
Is Chiral
0
Ob Score
46.44190247.12947.1291926447.129193
Suppress
0
Tcm Name
橘皮(陈皮);黄花蒿;生姜;羌活
Admet Bbb
0.734
Chi V 3 C
1.08178
Chi V 3 P
3.41744
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
0.18214
Jurs Rncs
6.0709
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
303.357
Jurs Tasa
303.357
Jurs Tpsa
0
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
41.2733
Shadow Xz
32.1416
Shadow Yz
21.9475
Shadow Nu
1.88014
Tcm Name2
JU PI;HUANG HUA HAO;SHENG JIANG;QIANG HUO
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/8415.mol2
Reference
2, 660
Chi V 3 Ch
0.20412
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
0.71644
Num Hdonors
0
Num Chains
3
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
2.438
Es Sum Dss C
1.66
Es Sum S Ch3
7.028
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-303.357
Jurs Dpsa 3
15.4048
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.46484
Jurs Fnsa 3
-0.05079
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
303.357
Jurs Pnsa 2
-141.011
Jurs Pnsa 3
-15.4048
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
92.0254
Jurs Wnsa 2
-42.7766
Jurs Wnsa 3
-4.67316
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Tangerine Pericarp;Sweet Wormwood;Fresh Common Ginger ;Incised Notopterygium
Level1 Name
7.止血药(25-26)
Level2 Name
4.温经止血药(3-3)
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
2.841
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.873
Es Sum Sss Nh
0
Es Sum Ssss C
0.74
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.872
Admet Ext Ppb
-1.40554
Drug Likeness
0.486
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
7
Organic Count
10
Rad Of Gyration
1.41103
Shadow Xyfrac
0.67613
Shadow Xzfrac
0.67067
Shadow Yzfrac
0.67599
Strain Energy
5.12
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
9.49235
Shadow Ylength
6.43074
Shadow Zlength
5.04873
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CCC2([C@@H]1C2)C(C)CCC1=CC[C@@]2([C@H]1C2)C(C)C
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
-3.57
Canonical Smiles
CC1=CCC2(C1C2)C(C)C
Herb Alias Names
(+)-alpha-thujenethujieneU9HIP11C7CO47H0626QKalpha-Thujene, (+)-UNII-U9HIP11C7Calpha-Thujene, (+/-)-OriganeneUNII-O47H0626QKEINECS 220-686-7
Minimized Energy
54.34
Molecular Weight
136.130
Molecular Volume
141.65
Molecular Weight
136.23 g/mol136.234136.26
Molecule Formula
C10H16
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
1
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
1
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
-4.8982
Admet Unknown Alog P98
0
Molecular Surface Area
164.28
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
8.78971
Fda Maximum Daily Dose (Fdamdd)
0.034
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1279
Admet Ext Ppb Applicability#Mdpvalue
0.998768
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.80063
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.017404
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.930517
Quantitative Estimate Of Drug Likeness（Qed）
0.486