ITCMDBv1
IngredientID 11494

Artamenone

C17H24O3

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11494
Core Entity Id
15943
Source Entity Count
1
Preferred Name
Artamenone
Name En
Pubchem Id
10423591
Smiles Canonical
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3C(C)=CC(=O)[C@H]2[C@@H]3C1(C)C
Molecular Formula
C17H24O3
Molecular Weight
276.3760
Inchikey
JSEBWGTWIOLTFP-MZLGRULDSA-N
Inchi
InChI=1S/C17H24O3/c1-9-8-11(19)14-15-13(9)17(14,5)7-6-12(16(15,3)4)20-10(2)18/h8,12-15H,6-7H2,1-5H3/t12-,13?,14?,15?,17+/m0/s1
Isomeric Smiles
CC1=CC(=O)C2C3C1[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C
Cas Id
Ob Score
Mol Logp
3.1356
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.6910
Polar Surface Area
43.3700
Molecular Volume
244.9000
Alogp
2.6090

Names

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

Name
Moxartenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Artamenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artamenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moxartenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Moxartenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moxartenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Moxartenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
moxartenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Argy Wormwood Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Moxartenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Moxartenone
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4S,7R)-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4S,7R)-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Moxartenone艾叶AI YEArgy Wormwood Leaf[(4S,7R)-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016924HBIN035810
Npass
NPC139387
Tcmid
1499537716
Sym Map
SMIT16768
Tcm Id
248702536
Pub Chem
10423591
Tcmbank
TCMBANKIN002120TCMBANKIN056684TCMBANKIN059882
Etcm Ingredient
Moxartenone
Itcmdb Generated
ITX-INGREDIENT-9FED26C72ECDITX-INGREDIENT-F7EE52E212E5

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.54144
Jx
1.99083
Jy
2.04214
Bic
0.7626
Cic
0.78048
Phi
2.82244
Sic
0.81941
Log D
2.609
Sc 0
20
Sc 1
22
Sc 2
37
Type
Other ingredients
Alog P
2.609
Chi 0
14.8699
Chi 1
9.19223
Chi 2
9.95995
In Ch I
InChI=1S/C17H24O3/c1-9-8-11(19)14-15-13(9)17(14,5)7-6-12(16(15,3)4)20-10(2)18/h8,12-15H,6-7H2,1-5H3/t12-,13?,14?,15?,17+/m0/s1
Mol Wt
276.376
Pmi X
107.735
Energy
144.12
Sc 3 C
15
Sc 3 P
54
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])(OC(=O)C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C1=OCC1=CC(=O)C2C3C1C2(CCC(C3(C)C)OC(=O)C)C
Zagreb
118
Chi 3 C
2.91611
Chi 3 P
7.96514
Chi V 0
13.0257
Chi V 1
7.58594
Chi V 2
7.73578
Kappa 1
14.9174
Kappa 2
4.49671
Kappa 3
1.88888
Mol Log P
3.135600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.08
Chi 3 Ch
0
Dipole X
-3.39838
Dipole Y
-1.23681
Dipole Z
0.40877
Iac Mean
1.27123
In Ch Ikey
JSEBWGTWIOLTFP-MZLGRULDSA-N
Is Chiral
0
Suppress
0
Tcm Name
艾叶
Admet Bbb
-0.036
Chi V 3 C
2.26771
Chi V 3 P
6.24858
Es Sum D O
23.833
Es Sum T N
0
E Adj Equ
298.643
E Adj Mag
459.5
Hba Count
3
Hbd Count
0
Iac Total
55.9341
Jurs Rasa
0.7815
Jurs Rncg
0.24226
Jurs Rncs
2.07659
Jurs Rpcg
0.47461
Jurs Rpcs
2.29266
Jurs Rpsa
0.21849
Jurs Sasa
448.744
Jurs Tasa
350.696
Jurs Tpsa
98.0477
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
63.5286
Shadow Xz
58.3405
Shadow Yz
41.1369
Shadow Nu
1.6772
Tcm Name2
AI YE
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/6008.mol2
Reference
989
Chi V 3 Ch
0
Dipole Mag
3.63946
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
5.594
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9974
Kappa 2 Am
4.03279
Kappa 3 Am
1.65552
Num Hdonors
0
Num Chains
7
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
1
Num Rings7
1
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
1.843
Es Sum Dss C
1.298
Es Sum S Ch3
10.152
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.853
Jurs Dpsa 3
42.4418
Jurs Fnsa 1
0.82184
Jurs Fnsa 2
-1.05941
Jurs Fnsa 3
-0.08684
Jurs Fpsa 1
0.17815
Jurs Fpsa 2
0.09681
Jurs Fpsa 3
0.00774
Jurs Pnsa 1
368.799
Jurs Pnsa 2
-475.403
Jurs Pnsa 3
-38.966
Jurs Ppsa 1
79.9452
Jurs Ppsa 3
3.47581
Jurs Wnsa 1
165.496
Jurs Wnsa 2
-213.334
Jurs Wnsa 3
-17.4857
Jurs Wpsa 1
35.8749
Jurs Wpsa 3
1.55975
Num Pi Bonds
0
Tcm Name En
Argy Wormwood Leaf
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
1.837
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.835
Es Sum Sss Nh
0
Es Sum Ssss C
-0.061
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.609
Admet Ext Ppb
-1.49088
Drug Likeness
0.691
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
5
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
24
Num Ring Bonds
13
Organic Count
20
Rad Of Gyration
2.1645
Shadow Xyfrac
0.55664
Shadow Xzfrac
0.55634
Shadow Yzfrac
0.60454
Strain Energy
9.72
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
276.173
Molecular Sasa
439.251
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2619
Shadow Ylength
8.60561
Shadow Zlength
7.90716
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=O)C2C3C1[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C
Molecular Savol
377.678
Num Atom Classes
19
Num Bridge Bonds
13
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.31779
Admet Solubility
-4.308
Canonical Smiles
CC1=CC(=O)C2C3C1C2(CCC(C3(C)C)OC(=O)C)C
Herb Alias Names
Moxartenone[(4S,7R)-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
Minimized Energy
134.4
Molecular Weight
276.170
Molecular Volume
244.9
Molecular Weight
276.371276.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H24O3
Molecular Formula
C17H24O3
Molecular Formula
C17H24O3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
4
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.767
Admet Ext Hepatotoxic
-7.37004
Admet Unknown Alog P98
0
Molecular Surface Area
305.75
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
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.173
Admet Ext Ppb Applicability#Md
9.71617
Fda Maximum Daily Dose (Fdamdd)
0.098
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.61433
Admet Ext Ppb Applicability#Mdpvalue
0.955586
Molecular Fractional Polar Surface Area
0.141
Admet Ext Hepatotoxic Applicability#Md
8.94994
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.197694
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.482359
Quantitative Estimate Of Drug Likeness（Qed）
0.545