ITCMDBv1
IngredientID 10116

Alliin

C6H11NO3S

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Herb: 7Ingredient: 1Target: 9Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10116
Core Entity Id
14408
Source Entity Count
1
Preferred Name
Alliin
Name En
Pubchem Id
121922
Smiles Canonical
C=CCS(=O)C[C@H](N)C(=O)O
Molecular Formula
C6H11NO3S
Molecular Weight
177.2250
Inchikey
XUHLIQGRKRUKPH-DYEAUMGKSA-N
Inchi
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
Isomeric Smiles
C=CCS(=O)C[C@@H](C(=O)O)N
Cas Id
209-118-9
Ob Score
86.6800
Mol Logp
-0.6670
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
5
Drug Likeness
0.5460
Polar Surface Area
99.6000
Molecular Volume
136.8500
Alogp
-3.3910

Names

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

Name
Alliin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-L-Alliin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-L-Alliin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-L-Alliin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-l-alliin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-l-alliin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alliin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alliin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alliin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alliin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alliin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
洋葱;大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG CONG;DA SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Onion;Garlic
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
( inverted exclamation markA)-Alliin
Role
alias
Source
itcmdb_public
Preferred
No
Name
( inverted exclamation markA)-Alliin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Alliin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Alliin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-amino-3-[(S)-prop-2-enylsulfinyl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-3-[(S)-allylsulfinyl]-2-amino-propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-[(S)-allylsulfinyl]-2-amino-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-3-(Allylsulphinyl)-L-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3-(Allylsulphinyl)-L-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-3-(Allylsulphinyl)-L-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-S-Allyl-L-cysteine sulfoxide
Role
alias
Source
TCMBank
Preferred
No
Name
17795-26-5
Role
alias
Source
HERB_v2
Preferred
No
Name
17795-26-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Allylsulfinyl)alanin
Role
alias
Source
TCMBank
Preferred
No
Name
3-(Allylsulfinyl)alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Allylsulfinyl)alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Allylsulphinyl)-L-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Allylsulphinyl)-L-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(allylsulfinyl)-l-alanin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(allylsulfinyl)-l-alanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
556-27-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
556-27-4
Role
alias
Source
HERB_v2
Preferred
No
Name
74264_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
7I4L2D0E9G
Role
alias
Source
itcmdb_public
Preferred
No
Name
7I4L2D0E9G
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-118-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-118-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-118-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 241-773-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 241-773-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
L(+/-)-ALLIIN
Role
alias
Source
HERB_v2
Preferred
No
Name
L(+/-)-ALLIIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Alanine, 3-(2-propenylsulfinyl)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
L-Alanine, 3-[(S)-2-propenylsulfinyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
S-Allyl-L-cystein-S-oxid
Role
alias
Source
TCMBank
Preferred
No
Name
S-Allyl-L-cystein-S-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
S-Allyl-L-cystein-S-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Allyl-L-cysteine-(+)-sulfoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Allyl-L-cysteine-(+)-sulfoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7I4L2D0E9G
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7I4L2D0E9G
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-L-Alliin洋葱;大蒜YANG CONG;DA SUANCommon Onion;Garlic( inverted exclamation markA)-Alliin(+/-)-Alliin(2R)-2-amino-3-[(S)-prop-2-enylsulfinyl]propanoic acid(2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid(2R)-3-[(S)-allylsulfinyl]-2-amino-propanoic acid(2R)-3-[(S)-allylsulfinyl]-2-amino-propionic acid(S)-3-(Allylsulphinyl)-L-alanine(S)-S-Allyl-L-cysteine sulfoxide17795-26-53-(Allylsulfinyl)alanin3-(Allylsulfinyl)alanine3-(Allylsulphinyl)-L-alanine3-(allylsulfinyl)-l-alanin556-27-474264_FLUKA7I4L2D0E9GEINECS 209-118-9EINECS 241-773-6L(+/-)-ALLIINL-Alanine, 3-(2-propenylsulfinyl)-, (S)-L-Alanine, 3-[(S)-2-propenylsulfinyl]-S-Allyl-L-cystein-S-oxidS-Allyl-L-cystein-S-oxideS-Allyl-L-cysteine-(+)-sulfoxideUNII-7I4L2D0E9G

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015201HBIN032567
Npass
NPC219978NPC310385
Tcmid
921
Tcmsp
MOL007601
Sym Map
SMIT01264SMIT09004
Tcm Id
15540155412148021481214822148370109897
Pub Chem
12192215558642873109576089
Tcmbank
TCMBANKIN030306TCMBANKIN047555TCMBANKIN051707
Etcm Ingredient
(+)-L-AlliinAlliin
Itcmdb Generated
ITX-INGREDIENT-1108EAF355DFITX-INGREDIENT-B691BA724E47ITX-INGREDIENT-C608CF2F4C39

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.09579
Jx
3.46891
Jy
3.76154
Bic
0.8366
Cic
0.36363
Phi
4.92815
Sic
0.89488
Log D
-2.849
Sc 0
11
Sc 1
10
Sc 2
12
Type
Other ingredients
Alog P
-3.391
Chi 0
8.85337
Chi 1
5.07458
Chi 2
4.35085
In Ch I
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1
Mol Wt
177.225
Pmi X
26.15426.155
Energy
3.3
Sc 3 C
3
Sc 3 P
11
Smiles
C([H])([H])=C([H])C([H])([H])S(=O)C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H]C=CCS(=O)CC(C(=O)O)N
Zagreb
44
37 Flag
37
Chi 3 C
0.85771
Chi 3 P
2.69369
Chi V 0
6.84182
Chi V 1
4.50653
Chi V 2
3.55288
C Count
6
Kappa 1
11
Kappa 2
5.625
Kappa 3
5.28925
Mol Log P
-0.6669999999999991
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
1
Version
v1,v2
Alog P Mr
37.958
Chi 3 Ch
0
Dipole X
-2.7559-2.75608
Dipole Y
-2.66148-2.663
Dipole Z
3.484923.48578
Iac Mean
1.80859
In Ch Ikey
XUHLIQGRKRUKPH-DYEAUMGKSA-NXUHLIQGRKRUKPH-ITZCMCNPSA-N
Is Chiral
0
Ob Score
86.6886.68021986.68021902
Suppress
0
Tcm Name
洋葱;大蒜
Admet Bbb
-1.733
Chi V 3 C
0.42055
Chi V 3 P
2.32478
Es Sum D O
21.008
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
2
Hbd Count
1
Iac Total
39.7891
Jurs Rasa
0.45536
Jurs Rncg
0.33544
Jurs Rncs
11.4296
Jurs Rpcg
0.68225
Jurs Rpcs
11.0618
Jurs Rpsa
0.54463
Jurs Sasa
338.397
Jurs Tasa
154.094
Jurs Tpsa
184.304
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
49.002149.0037
Shadow Xz
37.811837.8127
Shadow Yz
17.776717.7779
Shadow Nu
3.047663.04778
Tcm Name2
YANG CONG;DA SUAN
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/20.解毒杀虫燥湿止痒药(8-8)/大蒜/structure/3D/alliin.mol2/TCM_database/2003_3d_all/298.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
5.179675.17998
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
8.313
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.48
Kappa 2 Am
5.17268
Kappa 3 Am
4.82935
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
3.371
Es Sum Dds N
0
Es Sum Ds Ch
1.476
Es Sum Dss C
-1.123
Es Sum S Ch3
0
Es Sum S Nh2
5.12
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-264.91
Jurs Dpsa 3
87.2943
Jurs Fnsa 1
0.89141
Jurs Fnsa 2
-1.64908
Jurs Fnsa 3
-0.21214
Jurs Fpsa 1
0.10858
Jurs Fpsa 2
0.12093
Jurs Fpsa 3
0.04582
Jurs Pnsa 1
301.654
Jurs Pnsa 2
-558.044
Jurs Pnsa 3
-71.7859
Jurs Ppsa 1
36.7434
Jurs Ppsa 3
15.5085
Jurs Wnsa 1
102.079
Jurs Wnsa 2
-188.841
Jurs Wnsa 3
-24.2921
Jurs Wpsa 1
12.4339
Jurs Wpsa 3
5.24802
Num Pi Bonds
0
Tcm Name En
Common Onion;Garlic
Admet Psa 2 D
81.957
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
0.28
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.032
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
-0.912
Admet Ext Ppb
-7.00237
Drug Likeness
0.546
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
1
Es Count S Ch3
0
Es Count S Nh2
1
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
11
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.26371
Shadow Xyfrac
0.62449
Shadow Xzfrac
0.76036
Shadow Yzfrac
0.69047
Strain Energy
2.57
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
177.046
Molecular Sasa
334.622
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.310912.311
Shadow Ylength
6.37376.37395
Shadow Zlength
4.039334.03945
Admet Bbb Level
3
Isomeric Smiles
C=CCS(=O)C[C@@H](C(=O)O)NC=CC[S@](=O)C[C@@H](C(=O)O)N
Molecular Savol
295.071
Molecule Weight
177.25
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.53351
Admet Solubility
0.588
Canonical Smiles
C=CCS(=O)CC(C(=O)O)N
Herb Alias Names
17795-26-5556-27-43-(Allylsulphinyl)-L-alanine3-(allylsulfinyl)-l-alanin(+/-)-Alliin(2R)-2-amino-3-prop-2-enylsulfinylpropanoic acidL(+/-)-ALLIINEINECS 241-773-6( inverted exclamation markA)-Alliin
Minimized Energy
0.73
Molecular Weight
177.050
Molecular Volume
136.85137.19
Molecular Weight
177.22 g/mol177.221
Molecule Formula
C6H11NO3S
Num Macro Chains
0
Molecular Formula
C6H11NO3S
Molecular Formula
C6H11NO3S
Molecular Formula
C6H11NO3S
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
191.004
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.201
Admet Ext Hepatotoxic
-8.37739
Admet Unknown Alog P98
0
Molecular Surface Area
194.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
99.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.57
Admet Ext Ppb Applicability#Md
10.4264
Fda Maximum Daily Dose (Fdamdd)
0.0200.030
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.4708
Admet Ext Ppb Applicability#Mdpvalue
0.766764
Molecular Fractional Polar Surface Area
0.512
Admet Ext Hepatotoxic Applicability#Md
6.52912
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999548
Quantitative Estimate Of Drug Likeness（Qed）
0.3890.431