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Herb: 6Ingredient: 1Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 56492
- Core Entity Id
- 99503
- Source Entity Count
- 1
- Preferred Name
- Alantolacetone
- Name En
- Pubchem Id
- 7375373
- Smiles Canonical
- C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@@H]12
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3180
- Inchikey
- PXOYOCNNSUAQNS-SQWGHXPGSA-N
- Inchi
- InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11-,13+,15+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.3110
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- 200.3100
- Alogp
- 3.3110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alantolacetone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alantolacetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alantolacetone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alantolacetone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
土木香; 孔雀草; 棣棠花; 大叶土木香; 木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU MU XIANG; KONG QUE CAO; DI TANG HUA; DA YE TU MU XIANG; MU XIANG; MEI LI XUAN FU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EIecampane InuIa; French MarigoId; Japanese Kerria Flower; Largeleaf lnula; Common AuckIandia (Costustoot); BeautifuI InuIa*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
土木香; 孔雀草; 棣棠花; 大叶土木香; 木香TU MU XIANG; KONG QUE CAO; DI TANG HUA; DA YE TU MU XIANG; MU XIANG; MEI LI XUAN FU HUAEIecampane InuIa; French MarigoId; Japanese Kerria Flower; Largeleaf lnula; Common AuckIandia (Costustoot); BeautifuI InuIa*
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT22226
Tcmbank
TCMBANKIN055021
Etcm Ingredient
Alantolacetone
Itcmdb Generated
ITX-INGREDIENT-1471F470CA66ITX-INGREDIENT-5D5D4EA7E962ITX-INGREDIENT-CCF701D60695
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85216
Jx
1.97644
Jy
2.02194
Bic
0.86382
Cic
0.23529
Phi
2.34192
Sic
0.94243
Log D
3.311
Sc 0
17
Sc 1
19
Sc 2
30
Type
Other ingredients
Alog P
3.311
Chi 0
12.2067
Chi 1
8.01065
Chi 2
8.06589
Pmi X
71.5176
Energy
42.99
Sc 3 C
10
Sc 3 P
42
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])[C@@]([H])(C(=C([H])[H])C(=O)O3)[C@@]3([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H]
Zagreb
98
Chi 3 C
1.88704
Chi 3 P
7.09696
Chi V 0
10.6614
Chi V 1
6.63114
Chi V 2
6.17485
Kappa 1
12.0554
Kappa 2
4
Kappa 3
1.77777
Sc 3 Ch
0
Version
v2
Alog P Mr
67.269
Chi 3 Ch
0
Dipole X
-3.69407
Dipole Y
-2.26156
Dipole Z
-0.35275
Iac Mean
1.23534
Is Chiral
0
Suppress
0
Tcm Name
土木香; 孔雀草; 棣棠花; 大叶土木香; 木香
Admet Bbb
0.454
Chi V 3 C
1.35218
Chi V 3 P
4.92786
Es Sum D O
11.58
Es Sum T N
0
E Adj Equ
234.271
E Adj Mag
354.413
Hba Count
2
Hbd Count
0
Iac Total
45.7079
Jurs Rasa
0.79911
Jurs Rncg
0.2796
Jurs Rncs
6.17155
Jurs Rpcg
0.67311
Jurs Rpcs
5.69014
Jurs Rpsa
0.20088
Jurs Sasa
396.239
Jurs Tasa
316.641
Jurs Tpsa
79.5985
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
59.5308
Shadow Xz
43.3599
Shadow Yz
32.2474
Shadow Nu
1.81733
Tcm Name2
TU MU XIANG; KONG QUE CAO; DI TANG HUA; DA YE TU MU XIANG; MU XIANG; MEI LI XUAN FU HUA
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/265.mol2
Reference
1, 2
Chi V 3 Ch
0
Dipole Mag
4.3457
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
5.443
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2147
Kappa 2 Am
3.55004
Kappa 3 Am
1.53664
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
3.885
Es Sum Dds N
0
Es Sum Ds Ch
2.296
Es Sum Dss C
2.012
Es Sum S Ch3
4.642
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.341
Jurs Dpsa 3
40.0248
Jurs Fnsa 1
0.92441
Jurs Fnsa 2
-1.01831
Jurs Fnsa 3
-0.09211
Jurs Fpsa 1
0.07558
Jurs Fpsa 2
0.03244
Jurs Fpsa 3
0.0089
Jurs Pnsa 1
366.29
Jurs Pnsa 2
-403.491
Jurs Pnsa 3
-36.496
Jurs Ppsa 1
29.9492
Jurs Ppsa 3
3.52879
Jurs Wnsa 1
145.139
Jurs Wnsa 2
-159.879
Jurs Wnsa 3
-14.4612
Jurs Wpsa 1
11.8671
Jurs Wpsa 3
1.39824
Num Pi Bonds
0
Tcm Name En
EIecampane InuIa; French MarigoId; Japanese Kerria Flower; Largeleaf lnula; Common AuckIandia (Costustoot); BeautifuI InuIa*
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
4.788
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.845
Es Sum Sss Nh
0
Es Sum Ssss C
0.253
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.311
Admet Ext Ppb
2.59506
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
2
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
20
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.33413
Shadow Xyfrac
0.69419
Shadow Xzfrac
0.60614
Shadow Yzfrac
0.68338
Strain Energy
8.5
Es Count Ss Ch2
4
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
232.146
Molecular Sasa
405.456
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4018
Shadow Ylength
7.5212
Shadow Zlength
6.27392
Admet Bbb Level
1
Molecular Savol
349.879
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.46943
Admet Solubility
-4.778
Minimized Energy
34.49
Molecular Weight
232.150
Molecular Volume
200.31
Molecular Weight
232.318
Num Macro Chains
0
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.531
Admet Ext Hepatotoxic
-5.4201
Admet Unknown Alog P98
0
Molecular Surface Area
244.17
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
0.122
Admet Ext Ppb Applicability#Md
11.7257
Fda Maximum Daily Dose (Fdamdd)
0.922
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7321
Admet Ext Ppb Applicability#Mdpvalue
0.166681
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
11.7614
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005206
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000419
Quantitative Estimate Of Drug Likeness（Qed）
0.364