IngredientID 50214
3-methyl-but-2-enoic acid, 1,7,7-trimethyl-bicyclo [2.2.1] hept-2-yl ester
C15H24O2
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Ingredient: 1Target: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50214
- Core Entity Id
- 93225
- Source Entity Count
- 1
- Preferred Name
- 3-methyl-but-2-enoic acid, 1,7,7-trimethyl-bicyclo [2.2.1] hept-2-yl ester
- Name En
- Pubchem Id
- 162840836
- Smiles Canonical
- CC(C)=CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3500
- Inchikey
- DRMFACTYRZBDGY-JMSVASOKSA-N
- Inchi
- InChI=1S/C15H24O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h8,11-12H,6-7,9H2,1-5H3/t11-,12-,15+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.9000
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- 222.9400
- Alogp
- 3.9000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-methyl-but-2-enoic acid, 1,7,7-trimethyl-bicyclo [2.2.1] hept-2-yl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl-but-2-enoic acid, 1,7,7-trimethyl-bicyclo [2.2.1] hept-2-yl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN034026
Etcm Ingredient
3-methyl-but-2-enoic acid, 1,7,7-trimethyl-bicyclo [2.2.1] hept-2-yl ester
Itcmdb Generated
ITX-INGREDIENT-B8660ACE3012ITX-INGREDIENT-E7A6879B5152
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28689
Jx
2.06283
Jy
2.12645
Bic
0.76051
Cic
0.80056
Phi
2.97314
Sic
0.80414
Log D
3.9
Sc 0
17
Sc 1
18
Sc 2
29
Alog P
3.9
Chi 0
12.8449
Chi 1
7.77069
Chi 2
8.2778
Pmi X
64.9197
Energy
40.97
Sc 3 C
12
Sc 3 P
39
Smiles
C(O[C@]1([H])C([H])([H])[C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@]12C([H])([H])[H])C([H])([H])C2([H])[H])(=O)\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
94
37 Flag
37
Chi 3 C
2.44024
Chi 3 P
6.53546
Chi V 0
11.6699
Chi V 1
6.62694
Chi V 2
6.75767
C Count
15
Kappa 1
13.4321
Kappa 2
4.28061
Kappa 3
2.0618
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
69.143
Chi 3 Ch
0
Dipole X
1.13935
Dipole Y
-1.43381
Dipole Z
-1.52769
Iac Mean
1.19554
Is Chiral
0
Tcm Name
青蒿
Admet Bbb
0.636
Chi V 3 C
2.0191
Chi V 3 P
5.37888
Es Sum D O
11.74
Es Sum T N
0
E Adj Equ
219.643
E Adj Mag
339.763
Hba Count
2
Hbd Count
0
Iac Total
49.0172
Jurs Rasa
0.91998
Jurs Rncg
0.28678
Jurs Rncs
2.33532
Jurs Rpcg
0.77493
Jurs Rpcs
3.36902
Jurs Rpsa
0.08001
Jurs Sasa
413.225
Jurs Tasa
380.162
Jurs Tpsa
33.0626
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
56.9261
Shadow Xz
53.8789
Shadow Yz
32.2625
Shadow Nu
1.77585
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/3-methyl-but-2-enoic acid, 1,7,7-trimethyl-bicyclo [2.2.1] hept-2-yl ester.mol2
Chi V 3 Ch
0
Dipole Mag
2.3849
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
5.679
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8173
Kappa 2 Am
3.94338
Kappa 3 Am
1.86617
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
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
1.599
Es Sum Dss C
0.835
Es Sum S Ch3
10.806
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-345.115
Jurs Dpsa 3
26.5631
Jurs Fnsa 1
0.91758
Jurs Fnsa 2
-0.98749
Jurs Fnsa 3
-0.0593
Jurs Fpsa 1
0.08241
Jurs Fpsa 2
0.03036
Jurs Fpsa 3
0.00498
Jurs Pnsa 1
379.17
Jurs Pnsa 2
-408.055
Jurs Pnsa 3
-24.5027
Jurs Ppsa 1
34.0552
Jurs Ppsa 3
2.06041
Jurs Wnsa 1
156.682
Jurs Wnsa 2
-168.619
Jurs Wnsa 3
-10.1251
Jurs Wpsa 1
14.0725
Jurs Wpsa 3
0.85141
Num Pi Bonds
0
Tcm Name En
Artemisia annua
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
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
3.531
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.829
Es Sum Sss Nh
0
Es Sum Ssss C
0.477
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.9
Admet Ext Ppb
-0.20182
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
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
8
Organic Count
17
Rad Of Gyration
2.35881
Shadow Xyfrac
0.67096
Shadow Xzfrac
0.62718
Shadow Yzfrac
0.66693
Strain Energy
4.64
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
236.178
Molecular Sasa
422.589
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2746
Shadow Ylength
6.91195
Shadow Zlength
6.99861
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
1
Molecular Savol
360.848
Num Atom Classes
15
Num Bridge Bonds
8
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.634406
Admet Solubility
-4.89
Minimized Energy
36.33
Molecular Weight
236.180
Molecular Volume
222.94
Molecular Weight
236.35
Num Macro Chains
0
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
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
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.108
Admet Ext Hepatotoxic
-6.47489
Admet Unknown Alog P98
0
Molecular Surface Area
284.81
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.117
Admet Ext Ppb Applicability#Md
9.93398
Fda Maximum Daily Dose (Fdamdd)
0.693
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4773
Admet Ext Ppb Applicability#Mdpvalue
0.919143
Molecular Fractional Polar Surface Area
0.092
Admet Ext Hepatotoxic Applicability#Md
9.24462
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.055578
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.33846
Quantitative Estimate Of Drug Likeness（Qed）
0.539