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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16072
- Core Entity Id
- 21033
- Source Entity Count
- 1
- Preferred Name
- D-8-acetoxycarvotanacetone
- Name En
- Pubchem Id
- 24209837
- Smiles Canonical
- CC(=O)OC(C)(C)[C@H]1CC=C(C)C(=O)C1
- Molecular Formula
- C12H18O3
- Molecular Weight
- 210.2730
- Inchikey
- FTCAQUBXEGKQTD-SNVBAGLBSA-N
- Inchi
- InChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3/t10-/m1/s1
- Isomeric Smiles
- CC1=CC[C@H](CC1=O)C(C)(C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2535
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6560
- Polar Surface Area
- 43.3700
- Molecular Volume
- 191.0500
- Alogp
- 1.7920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
D-8-Acetoxycarvotanacetone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-8-Acetoxycarvotanacetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-8-acetoxycarvotanacetone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-8-acetoxycarvotanacetone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
d-8-Acetoxycarvotanacetone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
薄荷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wild Mint
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(S)-(+)-5-(1-(ACETOXY)-1-METHYLETHYL)-2-METHYL-2-CYCLOHEXEN-1-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(+)-5-(1-(ACETOXY)-1-METHYLETHYL)-2-METHYL-2-CYCLOHEXEN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
56691-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
56691-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS024325908
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024325908
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401162136
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401162136
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-8-Acetoxycarvotanacetone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
薄荷BO HEWild Mint(S)-(+)-5-(1-(ACETOXY)-1-METHYLETHYL)-2-METHYL-2-CYCLOHEXEN-1-ONE2-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-, (R)-56691-69-1AKOS024325908DTXSID401162136
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022540
Tcmid
139
Sym Map
SMIT14116
Tcm Id
5200
Pub Chem
24209837
Tcmbank
TCMBANKIN053565
Etcm Ingredient
d-8-Acetoxycarvotanacetone
Itcmdb Generated
ITX-INGREDIENT-32DB3A09407DITX-INGREDIENT-79EDE2BAFB40
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.24022
Jx
2.65199
Jy
2.76301
Bic
0.77704
Cic
0.66666
Phi
3.44775
Sic
0.82936
Log D
1.792
Sc 0
15
Sc 1
15
Sc 2
22
Type
Other ingredients
Alog P
1.792
Chi 0
11.6378
Chi 1
6.8262
Chi 2
7.05109
In Ch I
InChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3/t10-/m1/s1
Mol Wt
210.273
Pmi X
52.3043
Energy
3.39
Sc 3 C
8
Sc 3 P
24
Smiles
C1(=O)C([H])([H])[C@@]([H])(C(C([H])([H])[H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C1C([H])([H])[H]
Zagreb
74
Chi 3 C
2.07446
Chi 3 P
4.63769
Chi V 0
9.79365
Chi V 1
5.22214
Chi V 2
4.64415
Kappa 1
13.0667
Kappa 2
4.88842
Kappa 3
3.5
Mol Log P
2.253500000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
58.305
Chi 3 Ch
0
Dipole X
-0.85471
Dipole Y
-2.69075
Dipole Z
-0.41197
Iac Mean
1.32217
In Ch Ikey
FTCAQUBXEGKQTD-SNVBAGLBSA-N
Is Chiral
0
Suppress
0
Tcm Name
薄荷
Admet Bbb
-0.289
Chi V 3 C
1.17267
Chi V 3 P
2.97011
Es Sum D O
22.453
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
3
Hbd Count
0
Iac Total
43.6319
Jurs Rasa
0.7664
Jurs Rncg
0.2823
Jurs Rncs
2.66183
Jurs Rpcg
0.48653
Jurs Rpcs
2.70276
Jurs Rpsa
0.23359
Jurs Sasa
388.887
Jurs Tasa
298.043
Jurs Tpsa
90.8434
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
58.1845
Shadow Xz
44.2838
Shadow Yz
28.3354
Shadow Nu
2.11093
Tcm Name2
BO HE
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/57.mol2
Reference
1, 660
Chi V 3 Ch
0
Dipole Mag
2.85312
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
5.24
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1112
Kappa 2 Am
4.27011
Kappa 3 Am
2.99399
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
1.932
Es Sum Dss C
0.69
Es Sum S Ch3
6.95
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-191.801
Jurs Dpsa 3
36.755
Jurs Fnsa 1
0.7466
Jurs Fnsa 2
-0.8193
Jurs Fnsa 3
-0.08336
Jurs Fpsa 1
0.25339
Jurs Fpsa 2
0.13446
Jurs Fpsa 3
0.01116
Jurs Pnsa 1
290.344
Jurs Pnsa 2
-318.613
Jurs Pnsa 3
-32.4148
Jurs Ppsa 1
98.5427
Jurs Ppsa 3
4.3402
Jurs Wnsa 1
112.911
Jurs Wnsa 2
-123.904
Jurs Wnsa 3
-12.6057
Jurs Wpsa 1
38.322
Jurs Wpsa 3
1.68784
Num Pi Bonds
0
Tcm Name En
Wild Mint
Admet Psa 2 D
43.531
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
1.278
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.094
Es Sum Sss Nh
0
Es Sum Ssss C
-0.557
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
1.792
Admet Ext Ppb
-1.45367
Drug Likeness
0.656
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
3
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.16354
Shadow Xyfrac
0.66814
Shadow Xzfrac
0.64669
Shadow Yzfrac
0.68685
Strain Energy
3.3
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
210.126
Molecular Sasa
394.274
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.023
Shadow Ylength
7.24313
Shadow Zlength
5.69555
Admet Bbb Level
2
Isomeric Smiles
CC1=CC[C@H](CC1=O)C(C)(C)OC(=O)C
Molecular Savol
341.04
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.5433
Admet Solubility
-2.671
Canonical Smiles
CC1=CCC(CC1=O)C(C)(C)OC(=O)C
Herb Alias Names
DTXSID401162136AKOS02432590856691-69-12-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-, (R)-(S)-(+)-5-(1-(ACETOXY)-1-METHYLETHYL)-2-METHYL-2-CYCLOHEXEN-1-ONE
Minimized Energy
0.09
Molecular Weight
210.130
Molecular Volume
191.05
Molecular Weight
210.27
Molecule Formula
C12H18O3
Num Macro Chains
0
Molecular Formula
C12H18O3
Molecular Formula
C12H18O3
Molecular Formula
C12H18O3
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
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
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.634
Admet Ext Hepatotoxic
-6.30635
Admet Unknown Alog P98
0
Molecular Surface Area
249.26
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
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.193
Admet Ext Ppb Applicability#Md
10.1625
Fda Maximum Daily Dose (Fdamdd)
0.048
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1459
Admet Ext Ppb Applicability#Mdpvalue
0.861213
Molecular Fractional Polar Surface Area
0.173
Admet Ext Hepatotoxic Applicability#Md
11.085
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.094137
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004713
Quantitative Estimate Of Drug Likeness（Qed）
0.518