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Herb: 10Ingredient: 1Reference: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9903
- Core Entity Id
- 14176
- Source Entity Count
- 1
- Preferred Name
- Ajoene
- Name En
- Pubchem Id
- 5386591
- Smiles Canonical
- C=CCSSC=CCS(=O)CC=C
- Molecular Formula
- C9H14OS3
- Molecular Weight
- 234.4110
- Inchikey
- IXELFRRANAOWSF-FNORWQNLSA-N
- Inchi
- InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+
- Isomeric Smiles
- C=CCSS/C=C/CS(=O)CC=C
- Cas Id
- Ob Score
- Mol Logp
- 3.0022
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3650
- Polar Surface Area
- 86.8800
- Molecular Volume
- 186.5900
- Alogp
- 2.0560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ajoene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ajoene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ajoene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ajoene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ajoene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ajoene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garlic
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Ajoene
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Ajoene
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Propenyl 3-(2-propenylsulfinyl)-1-propenyl disulfide, 9CI
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Propenyl 3-(2-propenylsulfinyl)-1-propenyl disulfide, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenyl-3-(2-propenylsulfinyl)-1-propenyl disulfide
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Propenyl-3-(2-propenylsulfinyl)-1-propenyl disulfide
Role
alias
Source
TCMBank
Preferred
No
Name
3-{[(1Z)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-{[(1Z)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
Role
alias
Source
SymMap_v2
Preferred
No
Name
4,5,9-Trithia-1,6,11-dodecatriene 9-oxide
Role
alias
Source
SymMap_v2
Preferred
No
Name
4,5,9-Trithia-1,6,11-dodecatriene 9-oxide
Role
alias
Source
TCMBank
Preferred
No
Name
92284-99-6
Role
alias
Source
HERB_v2
Preferred
No
Name
92284-99-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
92285-00-2
Role
alias
Source
TCMBank
Preferred
No
Name
92285-00-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
92285-01-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
92285-01-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Ajoene, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ajoene, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ajoene, (Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ajoene, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl 3-allylsulfinyl-1-propenyl disulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl 3-allylsulfinyl-1-propenyl disulfide
Role
alias
Source
SymMap_v2
Preferred
No
Name
C16757
Role
alias
Source
TCMBank
Preferred
No
Name
C16757
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:80707
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80707
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL122289
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL122289
Role
alias
Source
SymMap_v2
Preferred
No
Name
Disulfide, 2-propen-1-yl (1Z)-3-(2-propen-1-ylsulfinyl)-1-propen-1-yl
Role
alias
Source
SymMap_v2
Preferred
No
Name
Disulfide, 2-propen-1-yl (1Z)-3-(2-propen-1-ylsulfinyl)-1-propen-1-yl
Role
alias
Source
TCMBank
Preferred
No
Name
Disulfide, 2-propenyl (1Z)-3-(2-propenylsulfinyl)-1-propenyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
Disulfide, 2-propenyl (1Z)-3-(2-propenylsulfinyl)-1-propenyl
Role
alias
Source
TCMBank
Preferred
No
Name
Disulfide, 2-propenyl 3-(2-propenylsulfinyl)-1-propenyl, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Disulfide, 2-propenyl 3-(2-propenylsulfinyl)-1-propenyl, (Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
E,Z-4,5,9-trithiadodeca-1,6,11-triene 9-oxide
Role
alias
Source
TCMBank
Preferred
No
Name
E-Ajoene
Role
alias
Source
itcmdb_public
Preferred
No
Name
E/Z Ajoene
Role
alias
Source
SymMap_v2
Preferred
No
Name
E/Z Ajoene
Role
alias
Source
TCMBank
Preferred
No
Name
LS-187340
Role
alias
Source
TCMBank
Preferred
No
Name
LS-187340
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC-614554
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC614554
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3305767
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3305767
Role
alias
Source
SymMap_v2
Preferred
No
Name
W36UK64JYA
Role
alias
Source
itcmdb_public
Preferred
No
Name
W36UK64JYA
Role
alias
Source
HERB_v2
Preferred
No
Name
Z-Ajoene
Role
alias
Source
TCMBank
Preferred
No
Name
ajoene
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Ajoene
Role
alias
Source
SymMap_v2
Preferred
No
Name
trans-Ajoene
Role
alias
Source
TCMBank
Preferred
No
Name
z-4,5,9-trithiadodeca-1,6,11-triene 9-oxide
Role
alias
Source
SymMap_v2
Preferred
No
Name
z-4,5,9-trithiadodeca-1,6,11-triene 9-oxide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大蒜DA SUANGarlic(E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene(E)-Ajoene(Z)-Ajoene2-Propenyl 3-(2-propenylsulfinyl)-1-propenyl disulfide, 9CI2-Propenyl-3-(2-propenylsulfinyl)-1-propenyl disulfide3-{[(1Z)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene4,5,9-Trithia-1,6,11-dodecatriene 9-oxide92284-99-692285-00-292285-01-3Ajoene, (E)-Ajoene, (Z)-Allyl 3-allylsulfinyl-1-propenyl disulfideC16757CHEBI:80707CHEMBL122289Disulfide, 2-propen-1-yl (1Z)-3-(2-propen-1-ylsulfinyl)-1-propen-1-ylDisulfide, 2-propenyl (1Z)-3-(2-propenylsulfinyl)-1-propenylDisulfide, 2-propenyl 3-(2-propenylsulfinyl)-1-propenyl, (Z)-E,Z-4,5,9-trithiadodeca-1,6,11-triene 9-oxideE-AjoeneE/Z AjoeneLS-187340NSC-614554NSC614554SCHEMBL3305767W36UK64JYAZ-Ajoenetrans-Ajoenez-4,5,9-trithiadodeca-1,6,11-triene 9-oxide
Cross References
Trusted external identifiers retained for this final record.
Cas
92285-01-3
Hit
C0976
Herb
HBIN014956
Npass
NPC204251
Tcmid
785
Sym Map
SMIT01258
Tcm Id
11219143931439415539162761752817529194597095
Pub Chem
5386591
Tcmbank
TCMBANKIN036821
Etcm Ingredient
Ajoene
Itcmdb Generated
ITX-INGREDIENT-BF336F13AEDD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9312
Jx
3.10426
Jy
3.30054
Bic
0.7328
Cic
0.76923
Phi
9.97748
Sic
0.79212
Log D
2.056
Sc 0
13
Sc 1
12
Sc 2
12
Type
Other ingredients
Alog P
2.056
Chi 0
9.9413
Chi 1
6.30806
Chi 2
4.45028
In Ch I
InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+
Mol Wt
234.411
Pmi X
15.8976
Energy
0.31
Sc 3 C
1
Sc 3 P
11
Zagreb
48
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
2.83195
Chi V 0
9.92741
Chi V 1
7.67975
Chi V 2
5.96746
C Count
9
Kappa 1
13
Kappa 2
10.0833
Kappa 3
9.91735
Mol Log P
3.002200000000002
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
3
Version
v1,v2
Alog P Mr
68.743
Chi 3 Ch
0
Dipole X
5.74332
Dipole Y
5.09054
Dipole Z
2.29858
Iac Mean
1.54795
In Ch Ikey
IXELFRRANAOWSF-FNORWQNLSA-N
Is Chiral
0
Suppress
0
Tcm Name
大蒜
Admet Bbb
0.208
Chi V 3 C
0.25
Chi V 3 P
4.12455
Es Sum D O
11.088
Es Sum T N
0
E Adj Equ
93.6032
E Adj Mag
110.039
Hba Count
1
Hbd Count
0
Iac Total
41.7948
Jurs Rasa
0.87436
Jurs Rncg
0.44723
Jurs Rncs
18.1138
Jurs Rpcg
0.97217
Jurs Rpcs
16.2629
Jurs Rpsa
0.12563
Jurs Sasa
455.521
Jurs Tasa
398.291
Jurs Tpsa
57.2296
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
65.9452
Shadow Xz
57.172
Shadow Yz
15.9044
Shadow Nu
4.41791
Tcm Name2
DA SUAN
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2007_3d_all/00785.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
8.01142
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.94
Kappa 2 Am
10.0238
Kappa 3 Am
9.85694
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
7.144
Es Sum Dds N
0
Es Sum Ds Ch
7.444
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-362.166
Jurs Dpsa 3
68.7249
Jurs Fnsa 1
0.89752
Jurs Fnsa 2
-1.24496
Jurs Fnsa 3
-0.12146
Jurs Fpsa 1
0.10247
Jurs Fpsa 2
0.08031
Jurs Fpsa 3
0.02941
Jurs Pnsa 1
408.843
Jurs Pnsa 2
-567.101
Jurs Pnsa 3
-55.3258
Jurs Ppsa 1
46.6776
Jurs Ppsa 3
13.3991
Jurs Wnsa 1
186.237
Jurs Wnsa 2
-258.326
Jurs Wnsa 3
-25.2021
Jurs Wpsa 1
21.2626
Jurs Wpsa 3
6.10357
Num Pi Bonds
0
Tcm Name En
Garlic
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.132
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.056
Admet Ext Ppb
-4.48898
Drug Likeness
0.365
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
2
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
0
Es Count S Ch3
0
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
14
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
3.30716
Shadow Xyfrac
0.6576
Shadow Xzfrac
0.75724
Shadow Yzfrac
0.70068
Strain Energy
0.86
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
234.021
Molecular Sasa
430.535
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.2634
Shadow Ylength
5.49077
Shadow Zlength
4.13393
Admet Bbb Level
1
Isomeric Smiles
C=CCSS/C=C/CS(=O)CC=C
Molecular Savol
391.843
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.72112
Admet Solubility
-1.854
Canonical Smiles
C=CCSSC=CCS(=O)CC=C
Herb Alias Names
(E)-Ajoene92285-01-392284-99-6Ajoene, (E)-E-AjoeneNSC614554(E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-eneNSC-614554W36UK64JYA
Minimized Energy
-0.55
Molecular Weight
234.020
Molecular Volume
186.59
Molecular Weight
234.4 g/mol
Molecule Formula
C9H14OS3
Num Macro Chains
0
Molecular Formula
C9H14OS3
Molecular Formula
C9H14OS3
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
133.245
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.811
Admet Ext Hepatotoxic
-5.29312
Admet Unknown Alog P98
0
Molecular Surface Area
257.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
86.88
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.309
Admet Ext Ppb Applicability#Md
10.7167
Fda Maximum Daily Dose (Fdamdd)
0.350
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.444
Admet Ext Ppb Applicability#Mdpvalue
0.633186
Molecular Fractional Polar Surface Area
0.336
Admet Ext Hepatotoxic Applicability#Md
10.2998
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000105
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.044985
Quantitative Estimate Of Drug Likeness（Qed）
0.279