ITCMDBv1
IngredientID 39909

(1r,4r,5s)-1-isopropyl-4-methyl-3-bicyclo[3.1.0]hexanone

C10H16O

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Herb: 12Ingredient: 1Target: 2Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39909
Core Entity Id
77643
Source Entity Count
1
Preferred Name
(1r,4r,5s)-1-isopropyl-4-methyl-3-bicyclo[3.1.0]hexanone
Name En
Pubchem Id
6553876
Smiles Canonical
CC1C2CC2(CC1=O)C(C)C
Molecular Formula
C10H16O
Molecular Weight
152.2370
Inchikey
USMNOWBWPHYOEA-KHQFGBGNSA-N
Inchi
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]2C[C@@]2(CC1=O)C(C)C
Cas Id
76231-76-0
Ob Score
73.5936
Mol Logp
2.2576
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.5630
Polar Surface Area
17.0700
Molecular Volume
148.5100
Alogp
1.9100

Names

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

Name
(1R,4R,5S)-1-Isopropyl-4-Methyl-3-Bicyclo[3.1.0]Hexanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1r,4r,5s)-1-isopropyl-4-methyl-3-bicyclo[3.1.0]hexanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,4r,5s)-1-isopropyl-4-methyl-3-bicyclo[3.1.0]hexanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-.BETA.-THUJONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Isothujone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Isothujone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-beta-thujone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
0871SY94RA
Role
alias
Source
HERB_v2
Preferred
No
Name
0871SY94RA
Role
alias
Source
itcmdb_public
Preferred
No
Name
33766-30-2
Role
alias
Source
HERB_v2
Preferred
No
Name
33766-30-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:50046
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:50046
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0871SY94RA
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0871SY94RA
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-thujone
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-thujone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Thujone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
青蒿;北野菊;侧柏叶;艾叶;牡蒿;北艾;石荠苎;菊蒿;茵陈蒿;野菊;黄蒿;中亚苦蒿;北美崖柏;洋蓍草;岩香菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING HAO;BEI YE JU;SHI JI NNG;CE BAI YE;AI YE;MU HAO;BEI AI;SHI JI NING;JU HAO;YIN CHEN HAO;YE JU;HUANG HAO;ZHONG YA KU HAO;BEI MEI YA BAI;YANG SHI CAO;YAN XIANG JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Celery Wormwood;Boreal Wild Chrysanthemum;Chinese Arborvitae Leaf;Argy Wormwood Leaf;Japanese Wormwood;Mugwort;Scabrous Mosla;Common Tansy;Capillary Wormwood;Indian Wild Chrysanthemum;Virgate Wormwood;Common Wormwood;Eastern Arborvitae;Common Yarrow;Lavandulaleaf Chrysanthemum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
beta-thujone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
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

Aliases

Additional names normalized into the restored final schema.

(-)-.BETA.-THUJONE(-)-Isothujone(-)-beta-thujone(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one0871SY94RA33766-30-2CHEBI:50046UNII-0871SY94RAtrans-thujone1-Thujone青蒿;北野菊;侧柏叶;艾叶;牡蒿;北艾;石荠苎;菊蒿;茵陈蒿;野菊;黄蒿;中亚苦蒿;北美崖柏;洋蓍草;岩香菊QING HAO;BEI YE JU;SHI JI NNG;CE BAI YE;AI YE;MU HAO;BEI AI;SHI JI NING;JU HAO;YIN CHEN HAO;YE JU;HUANG HAO;ZHONG YA KU HAO;BEI MEI YA BAI;YANG SHI CAO;YAN XIANG JUCelery Wormwood;Boreal Wild Chrysanthemum;Chinese Arborvitae Leaf;Argy Wormwood Leaf;Japanese Wormwood;Mugwort;Scabrous Mosla;Common Tansy;Capillary Wormwood;Indian Wild Chrysanthemum;Virgate Wormwood;Common Wormwood;Eastern Arborvitae;Common Yarrow;Lavandulaleaf Chrysanthemumbeta-thujone花椒Zanthoxylum schinifoliumPricklyash peel17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
76231-76-0
Herb
HBIN003127
Npass
NPC233121
Tcmid
21334
Tcmsp
MOL007555
Sym Map
SMIT08965SMIT17937
Tcm Id
16249
Pub Chem
6553876
Tcmbank
TCMBANKIN051970TCMBANKIN053821
Etcm Ingredient
1-Thujonebeta-thujone
Itcmdb Generated
ITX-INGREDIENT-5175FC4D9EB9ITX-INGREDIENT-616E84F4E6AEITX-INGREDIENT-ABEF31460331ITX-INGREDIENT-FA26CA144002

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.02716
Jx
2.17605
Jy
2.20232
Bic
0.81805
Cic
0.43226
Phi
1.25123
Sic
0.87504
Log D
1.91
Sc 0
11
Sc 1
12
Sc 2
20
Type
Other ingredients
Alog P
1.91
Chi 0
8.22361
Chi 1
5.07702
Chi 2
5.239
In Ch I
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m1/s1
Mol Wt
152.237
Pmi X
33.3385
Cas Id
76231-76-0
Energy
68.07
Sc 3 C
8
Sc 3 P
27
Smiles
[C@@]1([H])(C([H])([H])[H])C(=O)C([H])([H])[C@@](C([H])(C([H])([H])[H])C([H])([H])[H])(C2([H])[H])[C@]12[H]
Zagreb
64
37 Flag
37
Chi 3 C
1.35905
Chi 3 P
4.35824
Chi V 0
7.55451
Chi V 1
4.60444
Chi V 2
4.63024
C Count
10
Kappa 1
7.63888
Kappa 2
2.025
Kappa 3
0.87791
Mol Log P
2.2576
N Count
0
O Count
1
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
44.539
Chi 3 Ch
0.20412
Dipole X
-0.82188
Dipole Y
-0.59075
Dipole Z
-0.26764
Iac Mean
1.15417
In Ch Ikey
USMNOWBWPHYOEA-KHQFGBGNSA-N
Is Chiral
0
Ob Score
73.5935918773.594
Suppress
0
Tcm Name
青蒿;北野菊;侧柏叶;艾叶;牡蒿;北艾;石荠苎;菊蒿;茵陈蒿;野菊;黄蒿;中亚苦蒿;北美崖柏;洋蓍草;岩香菊
Admet Bbb
0.163
Chi V 3 C
1.1809
Chi V 3 P
3.73876
Es Sum D O
11.324
Es Sum T N
0
E Adj Equ
122.746
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
31.1627
Jurs Rasa
0.85021
Jurs Rncg
0.49559
Jurs Rncs
23.3644
Jurs Rpcg
0.81555
Jurs Rpcs
3.93957
Jurs Rpsa
0.14978
Jurs Sasa
314.755
Jurs Tasa
267.611
Jurs Tpsa
47.1443
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
42.2612
Shadow Xz
33.3722
Shadow Yz
23.255
Shadow Nu
1.79762
Tcm Name2
QING HAO;BEI YE JU;SHI JI NNG;CE BAI YE;AI YE;MU HAO;BEI AI;SHI JI NING;JU HAO;YIN CHEN HAO;YE JU;HUANG HAO;ZHONG YA KU HAO;BEI MEI YA BAI;YANG SHI CAO;YAN XIANG JU
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/8416.mol2
Reference
2, 658, 660, 5501
Chi V 3 Ch
0.20412
Dipole Mag
1.04694
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
7.32614
Kappa 2 Am
1.87869
Kappa 3 Am
0.79978
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dss C
0.509
Es Sum S Ch3
6.611
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-218.628
Jurs Dpsa 3
27.1189
Jurs Fnsa 1
0.84729
Jurs Fnsa 2
-0.51178
Jurs Fnsa 3
-0.08209
Jurs Fpsa 1
0.1527
Jurs Fpsa 2
0.02548
Jurs Fpsa 3
0.00407
Jurs Pnsa 1
266.692
Jurs Pnsa 2
-161.085
Jurs Pnsa 3
-25.8377
Jurs Ppsa 1
48.0637
Jurs Ppsa 3
1.28121
Jurs Wnsa 1
83.9426
Jurs Wnsa 2
-50.7023
Jurs Wnsa 3
-8.13256
Jurs Wpsa 1
15.1283
Jurs Wpsa 3
0.40326
Num Pi Bonds
0
Tcm Name En
Celery Wormwood;Boreal Wild Chrysanthemum;Chinese Arborvitae Leaf;Argy Wormwood Leaf;Japanese Wormwood;Mugwort;Scabrous Mosla;Common Tansy;Capillary Wormwood;Indian Wild Chrysanthemum;Virgate Wormwood;Common Wormwood;Eastern Arborvitae;Common Yarrow;Lavandulaleaf Chrysanthemum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
17.3
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
2.188
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.827
Es Sum Sss Nh
0
Es Sum Ssss C
0.454
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
1.91
Admet Ext Ppb
-3.57279
Drug Likeness
0.563
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
0
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
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
7
Organic Count
11
Rad Of Gyration
1.53979
Shadow Xyfrac
0.734
Shadow Xzfrac
0.74755
Shadow Yzfrac
0.72606
Strain Energy
9.29
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
152.12
Molecular Sasa
307.934
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.95817
Shadow Ylength
6.42719
Shadow Zlength
4.98335
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1[C@@H]2C[C@@]2(CC1=O)C(C)C
Molecular Savol
263.707
Molecule Weight
152.26
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.05341
Admet Solubility
-2.85
Canonical Smiles
CC1C2CC2(CC1=O)C(C)C
Herb Alias Names
(-)-beta-thujone(-)-IsothujoneIsothujone, (-)-33766-30-20871SY94RAtrans-thujoneUNII-0871SY94RA(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one(-)-.BETA.-THUJONECHEBI:50046
Minimized Energy
58.78
Molecular Weight
152.120
Molecular Volume
148.51
Molecular Weight
152.233
Num Macro Chains
0
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.051
Admet Ext Hepatotoxic
-6.75474
Admet Unknown Alog P98
0
Molecular Surface Area
173.66
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.141
Admet Ext Ppb Applicability#Md
7.31957
Fda Maximum Daily Dose (Fdamdd)
0.043
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.49968
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.098
Admet Ext Hepatotoxic Applicability#Md
7.08288
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.227873
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.993715
Quantitative Estimate Of Drug Likeness（Qed）
0.563