ITCMDBv1
IngredientID 6475

5-[(3as,6r,6ar)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acid

C10H16N2O3S

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Herb: 12Ingredient: 1Target: 14Links: 27
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6475
Core Entity Id
10375
Source Entity Count
1
Preferred Name
5-[(3as,6r,6ar)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acid
Name En
Pubchem Id
5315463
Smiles Canonical
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Molecular Formula
C10H16N2O3S
Molecular Weight
244.3160
Inchikey
YBJHBAHKTGYVGT-ZXFLCMHBSA-N
Inchi
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m1/s1
Isomeric Smiles
C1[C@@H]2[C@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2
Cas Id
22879-79-4
Ob Score
75.7530
Mol Logp
0.7968
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
5
Drug Likeness
0.4930
Polar Surface Area
103.7300
Molecular Volume
187.6200
Alogp
0.6700

Names

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

Name
5-[(3As,6R,6Ar)-2-Keto-1,3,3A,4,6,6A-Hexahydrothieno[3,4-D]Imidazol-6-Yl]Valeric Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-[(3As,6R,6Ar)-2-Keto-1,3,3A,4,6,6A-Hexahydrothieno[3,4-D]Imidazol-6-Yl]Valeric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-[(3aS,6R,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-[(3aS,6R,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-[(3as,6r,6ar)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-[(3as,6r,6ar)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1H-Thieno[3,4-d]imidazole-4-pentanoicacid, hexahydro-2-oxo-, (3aR,4R,6aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Thieno[3,4-d]imidazole-4-pentanoicacid, hexahydro-2-oxo-, (3aR,4R,6aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Thieno[3,4-d]imidazole-4-valeric acid, hexahydro-2-oxo-, stereoisomer (8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Thieno[3,4-d]imidazole-4-valeric acid, hexahydro-2-oxo-, stereoisomer (8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
21788-37-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
21788-37-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-biotin
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-biotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NST2B
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NST2B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cambridge id 5192882
Role
alias
Source
HERB_v2
Preferred
No
Name
Cambridge id 5192882
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Biotin
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Biotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL826595
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL826595
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Biotin
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Biotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Biotin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Biotin,inn,usan; (+)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
biotin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
biotin,inn,usan; (+)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
58-85-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bioepiderm
Role
alias
Source
HERB_v2
Preferred
No
Name
Bios II
Role
alias
Source
HERB_v2
Preferred
No
Name
Factor S
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitamin B7
Role
alias
Source
itcmdb_public
Preferred
No
Name
coenzyme R
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-biotin
Role
alias
Source
HERB_v2
Preferred
No
Name
vitamin H
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1H-Thieno[3,4-d]imidazole-4-pentanoicacid, hexahydro-2-oxo-, (3aR,4R,6aS)-1H-Thieno[3,4-d]imidazole-4-valeric acid, hexahydro-2-oxo-, stereoisomer (8CI)21788-37-43'-biotin5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acidAC1NST2BCambridge id 5192882L-BiotinSCHEMBL826595dl-Biotin人参REN SHENGinsengBiotinBiotin,inn,usan; (+)-form58-85-5BioepidermBios IIFactor SVitamin B7coenzyme Rd-biotinvitamin H

Cross References

Trusted external identifiers retained for this final record.

Cas
22879-79-458-85-5
Hit
C1189
Herb
HBIN011003HBIN018535HBIN018536
Npass
NPC280003NPC199072
Tcmid
2395
Tcmsp
MOL005313
Sym Map
SMIT07090SMIT01298
Tcm Id
61986199
Pub Chem
5315463171548253
Tcmbank
TCMBANKIN032903TCMBANKIN053806TCMBANKIN030053TCMBANKIN030322
Drug Bank
DB00121
Etcm Ingredient
5-[(3aS,6R,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acidBiotin
Itcmdb Generated
ITX-INGREDIENT-EFC9F1493944ITX-INGREDIENT-CF0A78A08D32ITX-INGREDIENT-32A5774896A6

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.20281
Jx
1.6273
Jy
1.71409
Bic
0.75397
Cic
0.79718
Phi
3.7039
Sic
0.8007
Log D
-0.79
Sc 0
16
Sc 1
17
Sc 2
23
Type
Other ingredients
Alog P
0.67
Chi 0
11.5436
Chi 1
7.6647
Chi 2
7.01624
In Ch I
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m1/s1
Mol Wt
244.316
Pmi X
54.3988
Cas Id
22879-79-4
Energy
40.78
Sc 3 C
5
Sc 3 P
28
Smiles
[C@]1([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H])[C@@]2([H])[C@]([H])(N([H])C(=O)N2[H])C([H])([H])S1
Zagreb
80
Chi 3 C
1.16633
Chi 3 P
5.10528
Chi V 0
9.75603
Chi V 1
6.61905
Chi V 2
5.53354
Kappa 1
12.4567
Kappa 2
5.55765
Kappa 3
3.25
Mol Log P
0.7968
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
59.967
Chi 3 Ch
0
Dipole X
-1.24804
Dipole Y
0.30389
Dipole Z
-0.74953
Iac Mean
1.7508
In Ch Ikey
YBJHBAHKTGYVGT-ZXFLCMHBSA-N
Is Chiral
0
Ob Score
75.75375.75302875.7530285
Suppress
0
Tcm Name
人参
Admet Bbb
-1.229
Chi V 3 C
0.61833
Chi V 3 P
4.57606
Es Sum D O
21.461
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
2
Hbd Count
2
Iac Total
56.0258
Jurs Rasa
0.49196
Jurs Rncg
0.19181
Jurs Rncs
10.2762
Jurs Rpcg
0.4052
Jurs Rpcs
2.54458
Jurs Rpsa
0.50803
Jurs Sasa
412.346
Jurs Tasa
202.858
Jurs Tpsa
209.488
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
61.7401
Shadow Xz
50.3177
Shadow Yz
23.1827
Shadow Nu
2.88361
Tcm Name2
REN SHEN
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/914.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
1.48719
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
8.518
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7272
Kappa 2 Am
5.05343
Kappa 3 Am
2.89624
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
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
-0.793
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
5.817
Es Sum Sss N
0
Jurs Dpsa 1
-176.616
Jurs Dpsa 3
72.1036
Jurs Fnsa 1
0.71416
Jurs Fnsa 2
-1.23519
Jurs Fnsa 3
-0.15623
Jurs Fpsa 1
0.28583
Jurs Fpsa 2
0.2106
Jurs Fpsa 3
0.01863
Jurs Pnsa 1
294.481
Jurs Pnsa 2
-509.321
Jurs Pnsa 3
-64.4189
Jurs Ppsa 1
117.865
Jurs Ppsa 3
7.68468
Jurs Wnsa 1
121.428
Jurs Wnsa 2
-210.016
Jurs Wnsa 3
-26.5629
Jurs Wpsa 1
48.601
Jurs Wpsa 3
3.16874
Num Pi Bonds
0
Tcm Name En
Ginseng
Admet Psa 2 D
81.037
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.845
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.946
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
0.67
Admet Ext Ppb
-14.1396
Drug Likeness
0.493
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
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
9
Organic Count
16
Rad Of Gyration
2.96647
Shadow Xyfrac
0.63416
Shadow Xzfrac
0.68914
Shadow Yzfrac
0.68665
Strain Energy
7.62
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
244.088
Molecular Sasa
420.114
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5102
Shadow Ylength
6.70951
Shadow Zlength
5.03195
Admet Bbb Level
3
Isomeric Smiles
C1[C@@H]2[C@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2
Molecular Savol
371.019
Molecule Weight
244.35
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.55789
Admet Solubility
-1.432
Canonical Smiles
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Herb Alias Names
21788-37-4L-Biotin5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid1H-Thieno[3,4-d]imidazole-4-pentanoicacid, hexahydro-2-oxo-, (3aR,4R,6aS)-dl-Biotin1H-Thieno[3,4-d]imidazole-4-valeric acid, hexahydro-2-oxo-, stereoisomer (8CI)AC1NST2B3'-biotinCambridge id 5192882SCHEMBL826595
Minimized Energy
33.16
Molecular Weight
244.090
Molecular Volume
187.62
Molecular Weight
244.31
Molecule Formula
C10H16N2O3S
Num Macro Chains
0
Molecular Formula
C10H16N2O3S
Molecular Formula
C10H16N2O3S
Molecular Formula
C10H16N2O3S
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
164.563
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.669
Admet Ext Hepatotoxic
-20.1461
Admet Unknown Alog P98
0
Molecular Surface Area
234.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
103.73
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.391
Admet Ext Ppb Applicability#Md
12.3343
Fda Maximum Daily Dose (Fdamdd)
0.702
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.5657
Admet Ext Ppb Applicability#Mdpvalue
0.042052
Molecular Fractional Polar Surface Area
0.443
Admet Ext Hepatotoxic Applicability#Md
8.98958
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00734
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.46226
Quantitative Estimate Of Drug Likeness（Qed）
0.493