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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19205
- Core Entity Id
- 24526
- Source Entity Count
- 1
- Preferred Name
- Finitin
- Name En
- Pubchem Id
- 23265302
- Smiles Canonical
- CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C(=O)CC1
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- RSDQBPGKMDFRHH-JLBHGKSJSA-N
- Inchi
- InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,13H,4-7H2,1-3H3/t9-,10+,13-,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2CC[C@]3(C(=O)CCC(=C3[C@@H]2OC1=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6436
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4890
- Polar Surface Area
- 43.3700
- Molecular Volume
- 212.6500
- Alogp
- 2.6240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Finitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Finitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Finitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Finitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taurin;finitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
东北惠好
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG BEI HUI HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Northeast Seriphidium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
taurin;finitin东北惠好DONG BEI HUI HAONortheast Seriphidium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026503
Tcmid
7800
Pub Chem
23265302
Tcmbank
TCMBANKIN017977TCMBANKIN060378
Etcm Ingredient
Finitin
Itcmdb Generated
ITX-INGREDIENT-3F311E0FC2B6ITX-INGREDIENT-7B732E7E74D1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68354
Jx
2.03384
Jy
2.09581
Bic
0.8143
Cic
0.48638
Phi
2.53004
Sic
0.88335
Log D
2.624
Sc 0
18
Sc 1
20
Sc 2
32
Alog P
2.624
Chi 0
13.077
Chi 1
8.44821
Chi 2
8.42576
In Ch I
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,13H,4-7H2,1-3H3/t9-,10+,13-,15+/m1/s1
Mol Wt
248.322
Pmi X
90.8731
Energy
58.54
Sc 3 C
11
Sc 3 P
47
Smiles
C1([H])([H])C(=O)[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])([C@@](C([H])([H])[H])([H])C(=O)O2)[C@@]23[H])C3=C(C([H])([H])[H])C1([H])[H]CC1C2CCC3(C(=O)CCC(=C3C2OC1=O)C)C
Zagreb
104
Chi 3 C
1.92913
Chi 3 P
7.79976
Chi V 0
11.2852
Chi V 1
6.88835
Chi V 2
6.29798
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.73834
Mol Log P
2.643600000000001
Sc 3 Ch
0
Alog P Mr
67.738
Chi 3 Ch
0
Dipole X
-1.45987
Dipole Y
-0.03862
Dipole Z
-0.7002
Iac Mean
1.3059
In Ch Ikey
RSDQBPGKMDFRHH-JLBHGKSJSA-N
Is Chiral
0
Tcm Name
东北惠好
Admet Bbb
-0.032
Chi V 3 C
1.30695
Chi V 3 P
5.30492
Es Sum D O
24.05
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
3
Hbd Count
0
Iac Total
49.6244
Jurs Rasa
0.72933
Jurs Rncg
0.25146
Jurs Rncs
3.28713
Jurs Rpcg
0.43352
Jurs Rpcs
3.66474
Jurs Rpsa
0.27066
Jurs Sasa
403.35
Jurs Tasa
294.179
Jurs Tpsa
109.171
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
64.9495
Shadow Xz
41.8526
Shadow Yz
32.4975
Shadow Nu
1.83868
Tcm Name2
DONG BEI HUI HAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/3084.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.61956
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
5.581
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0933
Kappa 2 Am
3.76579
Kappa 3 Am
1.49827
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
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
0
Es Sum Dss C
2.644
Es Sum S Ch3
6.093
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-270.993
Jurs Dpsa 3
42.8347
Jurs Fnsa 1
0.83592
Jurs Fnsa 2
-1.02241
Jurs Fnsa 3
-0.09693
Jurs Fpsa 1
0.16407
Jurs Fpsa 2
0.10015
Jurs Fpsa 3
0.00927
Jurs Pnsa 1
337.172
Jurs Pnsa 2
-412.387
Jurs Pnsa 3
-39.0951
Jurs Ppsa 1
66.1782
Jurs Ppsa 3
3.7396
Jurs Wnsa 1
135.998
Jurs Wnsa 2
-166.336
Jurs Wnsa 3
-15.769
Jurs Wpsa 1
26.693
Jurs Wpsa 3
1.50836
Num Pi Bonds
0
Tcm Name En
Northeast Seriphidium
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
3.28
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.132
Es Sum Sss Nh
0
Es Sum Ssss C
-0.368
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.624
Admet Ext Ppb
-0.927546
Drug Likeness
0.489
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
0
Es Count Dss C
4
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
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.25719
Shadow Xyfrac
0.70105
Shadow Xzfrac
0.64848
Shadow Yzfrac
0.64496
Strain Energy
39.77
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
248.141
Molecular Sasa
413.478
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8934
Shadow Ylength
8.50467
Shadow Zlength
5.92458
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1[C@@H]2CC[C@]3(C(=O)CCC(=C3[C@@H]2OC1=O)C)C
Molecular Savol
356.66
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.5795
Admet Solubility
-4.285
Canonical Smiles
CC1C2CCC3(C(=O)CCC(=C3C2OC1=O)C)C
Minimized Energy
18.77
Molecular Weight
248.140
Molecular Volume
212.65
Molecular Weight
248.317248.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.533
Admet Ext Hepatotoxic
-5.63017
Admet Unknown Alog P98
0
Molecular Surface Area
256.21
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
0.184
Admet Ext Ppb Applicability#Md
10.794
Fda Maximum Daily Dose (Fdamdd)
0.080
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.08467
Admet Ext Ppb Applicability#Mdpvalue
0.593985
Molecular Fractional Polar Surface Area
0.169
Admet Ext Hepatotoxic Applicability#Md
10.5849
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.743712
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02131
Quantitative Estimate Of Drug Likeness（Qed）
0.489