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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25944
- Core Entity Id
- 32029
- Source Entity Count
- 1
- Preferred Name
- Methoxybrassinin
- Name En
- Pubchem Id
- 3037463
- Smiles Canonical
- CON1C=C(C2=CC=CC=C21)CNC(=S)SC
- Molecular Formula
- C12H14N2OS2
- Molecular Weight
- 266.3910
- Inchikey
- KFZBENSULWNJKD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16)
- Isomeric Smiles
- CON1C=C(C2=CC=CC=C21)CNC(=S)SC
- Cas Id
- 105748-60-5
- Ob Score
- 4.1280
- Mol Logp
- 2.4372
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8630
- Polar Surface Area
- 83.5800
- Molecular Volume
- 199.9600
- Alogp
- 1.1850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methoxybrassinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methoxybrassinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methoxybrassinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methoxybrassinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methoxybrassinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-METHOXYBRASSININ
Role
alias
Source
HERB_v2
Preferred
No
Name
1-METHOXYBRASSININ
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-METHOXYBRASSININ
Role
alias
Source
TCMBank
Preferred
No
Name
105748-60-5
Role
alias
Source
TCMBank
Preferred
No
Name
105748-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
105748-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1MI2XJ
Role
alias
Source
TCMBank
Preferred
No
Name
C08506
Role
alias
Source
TCMBank
Preferred
No
Name
C08506
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08506
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6841
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6841
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6841
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2442575
Role
alias
Source
TCMBank
Preferred
No
Name
Carbamodithioic acid, ((1-methoxy-1H-indol-3-yl)methyl)-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Carbamodithioic acid, N-[(1-methoxy-1H-indol-3-yl)methyl]-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carbamodithioic acid, N-[(1-methoxy-1H-indol-3-yl)methyl]-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl ((1-methoxy-1H-indol-3-yl)methyl)carbamodithioate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl ((1-methoxy-1H-indol-3-yl)methyl)carbamodithioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methoxybrassinin
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methoxybrassinin
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methoxybrassinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(1-METHOXYINDOL-3-YL)METHYL]METHYLSULFANYLCARBOTHIOAMIDE
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide
Role
alias
Source
TCMBank
Preferred
No
Name
[(1-methoxy-3-indolyl)methylamino]methanedithioic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
[(1-methoxyindol-3-yl)methylamino]methanedithioic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
methoxybrassinin
Role
alias
Source
TCMBank
Preferred
No
Name
methyl N-[(1-methoxyindol-3-yl)methyl]carbamodithioate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl N-[(1-methoxyindol-3-yl)methyl]carbamodithioate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl N-[(1-methoxyindol-3-yl)methyl]carbamodithioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl [(1-methoxyindol-3-yl)methylamino]methanedithioate
Role
alias
Source
TCMBank
Preferred
No
Name
starbld0003742
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0003742
Role
alias
Source
itcmdb_public
Preferred
No
Name
欧洲油菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OW ZHOU YOU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rape
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-METHOXYBRASSININ105748-60-5AC1MI2XJC08506CHEBI:6841CHEMBL2442575Carbamodithioic acid, ((1-methoxy-1H-indol-3-yl)methyl)-, methyl esterCarbamodithioic acid, N-[(1-methoxy-1H-indol-3-yl)methyl]-, methyl esterMethyl ((1-methoxy-1H-indol-3-yl)methyl)carbamodithioateN-MethoxybrassininN-[(1-METHOXYINDOL-3-YL)METHYL]METHYLSULFANYLCARBOTHIOAMIDEN-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide[(1-methoxy-3-indolyl)methylamino]methanedithioic acid methyl ester[(1-methoxyindol-3-yl)methylamino]methanedithioic acid methyl estermethyl N-[(1-methoxyindol-3-yl)methyl]carbamodithioatemethyl [(1-methoxyindol-3-yl)methylamino]methanedithioatestarbld0003742欧洲油菜OW ZHOU YOU CAIRape
Cross References
Trusted external identifiers retained for this final record.
Cas
105748-60-5
Herb
HBIN034848
Npass
NPC285731
Tcmid
13854
Tcmsp
MOL011069
Sym Map
SMIT12021SMIT16486
Pub Chem
3037463
Tcmbank
TCMBANKIN002006TCMBANKIN052143
Etcm Ingredient
Methoxybrassinin
Itcmdb Generated
ITX-INGREDIENT-F5F51F8DB6FAITX-INGREDIENT-21CED4670A81
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26393
Jx
2.20746
Jy
2.32061
Bic
0.71187
Cic
0.82352
Phi
3.93477
Sic
0.79852
Log D
1.185
Sc 0
17
Sc 1
18
Sc 2
24
Alog P
1.185
Chi 0
12.2507
Chi 1
8.25755
Chi 2
6.86704
In Ch I
InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16)
Mol Wt
266.391
Pmi X
106.292
Cas Id
105748-60-5
Energy
42.08
Sc 3 C
5
Sc 3 P
32
Smiles
CON1C=C(C2=CC=CC=C21)CNC(=S)SC
Zagreb
84
Chi 3 C
0.89417
Chi 3 P
5.94291
Chi V 0
11.3988
Chi V 1
6.84525
Chi V 2
5.00815
Kappa 1
13.4321
Kappa 2
6.25
Kappa 3
3.0625
Mol Log P
2.437200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.739
Chi 3 Ch
0
Dipole X
-0.7036
Dipole Y
-1.87567
Dipole Z
-0.00028
Iac Mean
1.71798
In Ch Ikey
KFZBENSULWNJKD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
4.1284.128054.128050485
Suppress
1
Tcm Name
欧洲油菜
Admet Bbb
0.527
Chi V 3 C
0.66648
Chi V 3 P
3.72526
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
1
Hbd Count
1
Iac Total
53.2576
Jurs Rasa
0.93034
Jurs Rncg
0.26632
Jurs Rncs
5.30771
Jurs Rpcg
0.41256
Jurs Rpcs
2.98932
Jurs Rpsa
0.06965
Jurs Sasa
452.516
Jurs Tasa
420.995
Jurs Tpsa
31.5212
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
74.509
Shadow Xz
41.3842
Shadow Yz
27.5385
Shadow Nu
3.87329
Tcm Name2
OW ZHOU YOU CAI
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/5365.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.00329
Es Sum Aa N
4.318
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
5.042
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2912
Kappa 2 Am
5.44218
Kappa 3 Am
2.5683
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.612
Es Sum Aa Nh
0
Es Sum Aaa C
1.896
Es Sum Aas C
1.068
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.777
Es Sum S Ch3
3.502
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.163
Es Sum Sss N
0
Jurs Dpsa 1
-212.922
Jurs Dpsa 3
31.2805
Jurs Fnsa 1
0.73526
Jurs Fnsa 2
-0.80941
Jurs Fnsa 3
-0.05628
Jurs Fpsa 1
0.26473
Jurs Fpsa 2
0.07259
Jurs Fpsa 3
0.01284
Jurs Pnsa 1
332.719
Jurs Pnsa 2
-366.271
Jurs Pnsa 3
-25.4667
Jurs Ppsa 1
119.797
Jurs Ppsa 3
5.81378
Jurs Wnsa 1
150.561
Jurs Wnsa 2
-165.743
Jurs Wnsa 3
-11.5241
Jurs Wpsa 1
54.2101
Jurs Wpsa 3
2.63083
Num Pi Bonds
0
Tcm Name En
Rape
Admet Psa 2 D
27.088
Es Count Aa N
1
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
0.656
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
3
Num H Donors
1
Admet Alog P98
3.589
Admet Ext Ppb
-1.59324
Drug Likeness
0.863
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
10
Organic Count
17
Rad Of Gyration
2.98302
Shadow Xyfrac
0.55597
Shadow Xzfrac
0.82406
Shadow Yzfrac
0.79591
Strain Energy
21.18
Es Count Ss Ch2
1
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
266.055
Molecular Sasa
464.512
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9469
Shadow Ylength
9.6089
Shadow Zlength
3.60078
Admet Bbb Level
1
Isomeric Smiles
CON1C=C(C2=CC=CC=C21)CNC(=S)SC
Molecular Savol
424.907
Molecule Weight
266.42
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.43508
Admet Solubility
-4.503
Canonical Smiles
CON1C=C(C2=CC=CC=C21)CNC(=S)SC
Herb Alias Names
105748-60-51-METHOXYBRASSININmethyl N-[(1-methoxyindol-3-yl)methyl]carbamodithioateCHEBI:6841Methyl ((1-methoxy-1H-indol-3-yl)methyl)carbamodithioateCarbamodithioic acid, N-[(1-methoxy-1H-indol-3-yl)methyl]-, methyl esterN-Methoxybrassininstarbld0003742C08506
Minimized Energy
20.9
Molecular Weight
266.050
Molecular Volume
199.96
Molecular Weight
266.38
Num Macro Chains
0
Molecular Formula
C12H14N2OS2
Molecular Formula
C12H14N2OS2
Molecular Formula
C12H14N2OS2
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
12021.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
142.516
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.292
Admet Ext Hepatotoxic
0.640107
Admet Unknown Alog P98
0
Molecular Surface Area
275.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
83.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.306
Admet Ext Ppb Applicability#Md
14.5897
Fda Maximum Daily Dose (Fdamdd)
0.569
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.0603
Admet Ext Ppb Applicability#Mdpvalue
0.000006
Molecular Fractional Polar Surface Area
0.302
Admet Ext Hepatotoxic Applicability#Md
18.6479
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.863