ITCMDBv1
IngredientID 27005

Myrtenyl acetate

C12H18O2

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Herb: 9Ingredient: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27005
Core Entity Id
33206
Source Entity Count
1
Preferred Name
Myrtenyl acetate
Name En
Pubchem Id
11435490
Smiles Canonical
CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C
Molecular Formula
C12H18O2
Molecular Weight
194.2740
Inchikey
BKATZVAUANSCKN-GHMZBOCLSA-N
Inchi
InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3
Isomeric Smiles
CC(=O)OCC1=CCC2CC1C2(C)C
Cas Id
1079-01-2
Ob Score
24.5997
Mol Logp
2.5419
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.4990
Polar Surface Area
26.3000
Molecular Volume
176.6400
Alogp
2.1610

Names

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

Name
(+)-Myrtenyl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(1R,5S)-7,7-Dimethyl-4-Bicyclo[3.1.1]Hept-3-Enyl]Methyl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Myrtenyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-myrtenyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myrtenyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myrtenyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myrtenyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(1R,5S)-7,7-Dimethyl-4-Bicyclo[3.1.1]Hept-3-Enyl]Methyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(1r,5s)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(1r,5s)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
缬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common VaIeriana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Myrtenyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1079-01-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1079-01-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pinen-10-ol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pinen-10-ol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pinen-10-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pinen-10-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
35670-93-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
35670-93-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, 2-acetate, (1S,5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, 2-acetate, (1S,5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20862526
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20862526
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 252-663-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 252-663-2
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3765
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3765
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fema 3765
Role
alias
Source
HERB_v2
Preferred
No
Name
Fema 3765
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myrtenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
TI50YAB469
Role
alias
Source
itcmdb_public
Preferred
No
Name
TI50YAB469
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-TI50YAB469
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-TI50YAB469
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
acetic acid [(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
myrtenyl acetate
Role
alias
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.

(+)-Myrtenyl Acetate[(1R,5S)-7,7-Dimethyl-4-Bicyclo[3.1.1]Hept-3-Enyl]Methyl Acetate缬草花椒XIE CAOZanthoxylum bungeanumCommon VaIerianaPricklyash peel(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate1079-01-22-Pinen-10-ol, acetate2-Pinen-10-yl acetate35670-93-0Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetateBicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, 2-acetate, (1S,5R)-DTXSID20862526EINECS 252-663-2FEMA No. 3765Fema 3765TI50YAB469UNII-TI50YAB469[(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl ethanoate[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetateacetic acid [(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl ester17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
1079-01-2
Herb
HBIN003160HBIN036191HBIN036192
Npass
NPC7639
Tcmid
1521433370
Tcmsp
MOL004581
Sym Map
SMIT06471SMIT16802
Pub Chem
1143549061262
Tcmbank
TCMBANKIN028438TCMBANKIN036127TCMBANKIN056716TCMBANKIN059043
Etcm Ingredient
(+)-Myrtenyl acetateMyrtenyl acetate
Itcmdb Generated
ITX-INGREDIENT-4F3C5158E7BAITX-INGREDIENT-8865F8C4082AITX-INGREDIENT-8A21F2AFC6D1ITX-INGREDIENT-B5216765FB75

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.182
Jx
1.95863
Jy
2.01632
Bic
0.77847
Cic
0.62534
Phi
2.26145
Sic
0.83575
Log D
2.161
Sc 0
14
Sc 1
15
Sc 2
23
Type
Other ingredients
Alog P
2.161
Chi 0
10.3449
Chi 1
6.51487
Chi 2
6.66911
In Ch I
InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3/t10-,11-/m1/s1
Mol Wt
194.274
Pmi X
48.990850.196
Cas Id
1079-01-2
Energy
37.2938.74
Sc 3 C
8
Sc 3 P
30
Smiles
C(OC([H])([H])C1=C([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2(C([H])([H])[H])C([H])([H])[H])(=O)C([H])([H])[H]CC(=O)OCC1=CCC2CC1C2(C)C[C@]12([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C1C([H])([H])OC(=O)C([H])([H])[H])C2([H])[H]
Zagreb
76
37 Flag
37
Chi 3 C
1.74778
Chi 3 P
5.11607
Chi V 0
9.16986
Chi V 1
5.33817
Chi V 2
5.10157
C Count
12
Kappa 1
10.5155
Kappa 2
3.53875
Kappa 3
1.75999
Mol Log P
2.541900000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
55.648
Chi 3 Ch
0
Dipole X
-0.633254.51028
Dipole Y
1.768194.90365
Dipole Z
-0.13758-0.14199
Iac Mean
1.24755
In Ch Ikey
BKATZVAUANSCKN-GHMZBOCLSA-NBKATZVAUANSCKN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.5997107224.59971124.6
Suppress
0
Tcm Name
缬草花椒
Admet Bbb
0.099
Chi V 3 C
1.35826
Chi V 3 P
4.02476
Es Sum D O
10.717
Es Sum T N
0
E Adj Equ
164.414
E Adj Mag
254.084
Hba Count
2
Hbd Count
0
Iac Total
39.9218
Jurs Rasa
0.831250.84257
Jurs Rncg
0.32243
Jurs Rncs
3.178373.66203
Jurs Rpcg
0.72105
Jurs Rpcs
6.09546.44371
Jurs Rpsa
0.157420.16874
Jurs Sasa
374.238374.943
Jurs Tasa
311.086315.916
Jurs Tpsa
59.026463.1524
Num Atoms
14
Num Bonds
15
Num Rings
3
Shadow Xy
50.541550.782
Shadow Xz
41.103541.3854
Shadow Yz
30.635631.1563
Shadow Nu
1.481841.49435
Tcm Name2
XIE CAOZanthoxylum bungeanum
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Myrtenyl acetate.mol2/TCM_database/2003_3d_all/6122.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.846454.9464
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
5.062
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.90734
Kappa 2 Am
3.19564
Kappa 3 Am
1.55414
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
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
2.27
Es Sum Dss C
1.164
Es Sum S Ch3
6.122
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-173.027-175.221
Jurs Dpsa 3
31.095931.9302
Jurs Fnsa 1
0.730730.7341
Jurs Fnsa 2
-0.70648-0.70973
Jurs Fnsa 3
-0.0682-0.07059
Jurs Fpsa 1
0.265890.26926
Jurs Fpsa 2
0.095120.09632
Jurs Fpsa 3
0.014730.01474
Jurs Pnsa 1
273.985274.729
Jurs Pnsa 2
-264.887-265.607
Jurs Pnsa 3
-25.5682-26.4145
Jurs Ppsa 1
100.95899.5088
Jurs Ppsa 3
5.515635.5277
Jurs Wnsa 1
102.729102.814
Jurs Wnsa 2
-99.3176-99.4004
Jurs Wnsa 3
-9.58662-9.88533
Jurs Wpsa 1
37.2437.8534
Jurs Wpsa 3
2.064162.07257
Num Pi Bonds
0
Tcm Name En
Common VaIerianaPricklyash peel
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.968
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.508
Es Sum Sss Nh
0
Es Sum Ssss C
0.434
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.161
Admet Ext Ppb
-5.79429
Drug Likeness
0.499
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
2
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
2
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
8
Organic Count
14
Rad Of Gyration
2.014632.02879
Shadow Xyfrac
0.647770.65637
Shadow Xzfrac
0.575270.57692
Shadow Yzfrac
0.59172
Strain Energy
4.155.1
Es Count Ss Ch2
3
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
194.131
Molecular Sasa
369.88
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.27510.3684
Shadow Ylength
7.46187.59353
Shadow Zlength
6.933926.93839
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=O)OCC1=CCC2CC1C2(C)CCC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C
Molecular Savol
318.334
Molecule Weight
194.3
Num Atom Classes
13
Num Bridge Bonds
8
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.1504
Admet Solubility
-3.066
Canonical Smiles
CC(=O)OCC1=CCC2CC1C2(C)C
Herb Alias Names
1079-01-2Myrtenyl acetate(+)-Myrtenyl acetate2-Pinen-10-ol, acetateFEMA No. 3765TI50YAB469Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, 2-acetate, (1S,5R)-2-Pinen-10-yl acetate[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetateUNII-TI50YAB469
Minimized Energy
33.1433.64
Molecular Weight
194.130
Molecular Volume
176.64178.35
Molecular Weight
194.27194.27 g/mol
Num Macro Chains
0
Molecular Formula
C12H18O2
Molecular Formula
C12H18O2
Molecular Formula
C12H18O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.692
Admet Ext Hepatotoxic
-8.21284
Admet Unknown Alog P98
0
Molecular Surface Area
221.41
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
10.5042
Fda Maximum Daily Dose (Fdamdd)
0.8270.980
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.51576
Admet Ext Ppb Applicability#Mdpvalue
0.733574
Molecular Fractional Polar Surface Area
0.118
Admet Ext Hepatotoxic Applicability#Md
7.86464
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.223467
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.917974
Quantitative Estimate Of Drug Likeness（Qed）
0.499