ITCMDBv1
IngredientID 3203

3-(3-methylbut-2-enylidene)oxindole

C13H13NO

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3203
Core Entity Id
6747
Source Entity Count
1
Preferred Name
3-(3-methylbut-2-enylidene)oxindole
Name En
Pubchem Id
5249879
Smiles Canonical
CC(=CC=C1C2=CC=CC=C2NC1=O)C
Molecular Formula
C13H13NO
Molecular Weight
199.2530
Inchikey
QZLGVPXIVRIGBA-DHZHZOJOSA-N
Inchi
InChI=1S/C13H13NO/c1-9(2)7-8-11-10-5-3-4-6-12(10)14-13(11)15/h3-8H,1-2H3,(H,14,15)
Isomeric Smiles
CC(=C/C=C/1\C2=CC=CC=C2NC1=O)C
Cas Id
Ob Score
52.6280
Mol Logp
2.9883
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.6920
Polar Surface Area
29.1000
Molecular Volume
161.8900
Alogp
2.6130

Names

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

Name
3-(3-Methylbut-2-Enylidene)Oxindole
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-3-(3'-Methyl-2'-butenylidene)-2-indolinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-(3'-methyl-2'butenylidene)-2-indolinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-3-(3'-methyl-2'-buteny lidene)-2-indolinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-3-(3'-methyl-2'-buteny lidene)-2-indolinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(3-Methylbut-2-Enylidene)Oxindole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(3-methylbut-2-enylidene)oxindole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(3-methylbut-2-enylidene)oxindole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(3-methylbut-2-enylidene)oxindole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
兴安升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XING AN SHENG MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Bugbane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3'-Methyl-2'-butenylidene)-2-indolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3'-Methyl-2'-butenylidene)-2-indolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
(e)-3-(3'-methyl-2'-buteny lidene)-2-indolinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3-methylbut-2-enylidene)-1H-indol-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3-methylbut-2-enylidene)-1H-indol-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3-methylbut-2-enylidene)-1H-indol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3-methylbut-2-enylidene)-2-indolinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3-methylbut-2-enylidene)indolin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
67987-50-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
67987-50-2
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50236702
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50236702
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228935
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228935
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4060303
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4060303
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00413217
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00413217
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20126847
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20126847
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20130649
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20130649
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-3-(3'-Methyl-2'-butenylidene)-2-indolinone(E)-3-(3'-methyl-2'butenylidene)-2-indolinone(e)-3-(3'-methyl-2'-buteny lidene)-2-indolinone兴安升麻XING AN SHENG MADahurian Bugbane(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one3-(3-methylbut-2-enylidene)-1H-indol-2-one3-(3-methylbut-2-enylidene)-2-indolinone3-(3-methylbut-2-enylidene)indolin-2-one67987-50-2BDBM50236702CHEBI:228935CHEMBL4060303DTXSID00413217SCHEMBL20126847SCHEMBL20130649

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007202HBIN024669
Npass
NPC225312
Tcmid
1417430092
Tcmsp
MOL012082
Sym Map
SMIT12888
Pub Chem
52498795319526
Tcmbank
TCMBANKIN052365TCMBANKIN058735
Etcm Ingredient
(E)-3-(3'-methyl-2'butenylidene)-2-indolinone
Itcmdb Generated
ITX-INGREDIENT-45DC77B66E75ITX-INGREDIENT-8D6345C2D1D2

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.37355
Jx
2.42724
Jy
2.47751
Bic
0.75649
Cic
0.53333
Phi
2.41724
Sic
0.86348
Log D
2.613
Sc 0
15
Sc 1
16
Sc 2
22
Type
Other ingredients
Alog P
2.613
Chi 0
10.8365
Chi 1
7.18154
Chi 2
6.55642
In Ch I
InChI=1S/C13H13NO/c1-9(2)7-8-11-10-5-3-4-6-12(10)14-13(11)15/h3-8H,1-2H3,(H,14,15)InChI=1S/C13H13NO/c1-9(2)7-8-11-10-5-3-4-6-12(10)14-13(11)15/h3-8H,1-2H3,(H,14,15)/b11-8+
Mol Wt
199.253
Pmi X
81.1997
Energy
39.03
Sc 3 C
5
Sc 3 P
28
Smiles
CC(=CC=C1C2=CC=CC=C2NC1=O)Cc1([H])c([H])c(\C(=C([H])/C([H])=C(\C([H])([H])[H])/C([H])([H])[H])\C(=O)N2[H])c2c([H])c1[H]
Zagreb
76
Chi 3 C
1.08278
Chi 3 P
5.0006
Chi V 0
8.87235
Chi V 1
4.94215
Chi V 2
3.82406
Kappa 1
11.4844
Kappa 2
4.88842
Kappa 3
2.57142
Mol Log P
2.988300000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
62.456
Chi 3 Ch
0
Dipole X
-2.01735
Dipole Y
1.00431
Dipole Z
-0.00028
Iac Mean
1.37123
In Ch Ikey
QZLGVPXIVRIGBA-DHZHZOJOSA-NQZLGVPXIVRIGBA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.62852.6283797852.62838
Suppress
0
Tcm Name
兴安升麻
Admet Bbb
0.177
Chi V 3 C
0.55621
Chi V 3 P
2.29339
Es Sum D O
11.635
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
1
Hbd Count
1
Iac Total
38.3945
Jurs Rasa
0.78183
Jurs Rncg
0.26927
Jurs Rncs
6.83198
Jurs Rpcg
0.72146
Jurs Rpcs
6.97013
Jurs Rpsa
0.21816
Jurs Sasa
380.594
Jurs Tasa
297.56
Jurs Tpsa
83.0338
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
61.3734
Shadow Xz
30.7254
Shadow Yz
23.756
Shadow Nu
3.23762
Tcm Name2
XING AN SHENG MA
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/5515.mol2
Reference
1309, 131, 1310
Chi V 3 Ch
0
Dipole Mag
2.25351
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
9.71465
Kappa 2 Am
3.73237
Kappa 3 Am
1.83791
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
1
Es Count T N
0
Es Sum Aa Ch
7.729
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.885
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.826
Es Sum Dss C
1.903
Es Sum S Ch3
4.019
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.834
Es Sum Sss N
0
Jurs Dpsa 1
-326.975
Jurs Dpsa 3
37.1796
Jurs Fnsa 1
0.92955
Jurs Fnsa 2
-0.96908
Jurs Fnsa 3
-0.08991
Jurs Fpsa 1
0.07044
Jurs Fpsa 2
0.0242
Jurs Fpsa 3
0.00777
Jurs Pnsa 1
353.785
Jurs Pnsa 2
-368.824
Jurs Pnsa 3
-34.2192
Jurs Ppsa 1
26.8094
Jurs Ppsa 3
2.96042
Jurs Wnsa 1
134.648
Jurs Wnsa 2
-140.372
Jurs Wnsa 3
-13.0236
Jurs Wpsa 1
10.2035
Jurs Wpsa 3
1.12671
Num Pi Bonds
0
Tcm Name En
Dahurian Bugbane
Admet Psa 2 D
30.111
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
0
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
2
Num H Donors
1
Admet Alog P98
2.613
Admet Ext Ppb
-0.412905
Drug Likeness
0.692
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
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
1
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
10
Organic Count
15
Rad Of Gyration
2.43866
Shadow Xyfrac
0.63474
Shadow Xzfrac
0.81746
Shadow Yzfrac
0.79545
Strain Energy
17.39
Es Count Ss Ch2
0
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
199.1
Molecular Sasa
391.221
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0313
Shadow Ylength
8.76507
Shadow Zlength
3.40723
Admet Bbb Level
1
Isomeric Smiles
CC(=C/C=C/1\C2=CC=CC=C2NC1=O)CCC(=CC=C1C2=CC=CC=C2NC1=O)C
Molecular Savol
344.932
Molecule Weight
199.27
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.11536
Admet Solubility
-3.483
Canonical Smiles
CC(=CC=C1C2=CC=CC=C2NC1=O)C
Herb Alias Names
3-(3-methylbut-2-enylidene)-1H-indol-2-one67987-50-2DTXSID00413217
Minimized Energy
21.64
Molecular Weight
199.100
Molecular Volume
161.89
Molecular Weight
199.248199.25 g/mol
Num Macro Chains
0
Molecular Formula
C13H13NO
Molecular Formula
C13H13NO
Molecular Formula
C13H13NO
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
58.5778
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.192
Admet Ext Hepatotoxic
-0.666856
Admet Unknown Alog P98
0
Molecular Surface Area
215.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.1
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
10.9047
Fda Maximum Daily Dose (Fdamdd)
0.731
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0096
Admet Ext Ppb Applicability#Mdpvalue
0.536607
Molecular Fractional Polar Surface Area
0.134
Admet Ext Hepatotoxic Applicability#Md
11.0472
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.115307
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005328
Quantitative Estimate Of Drug Likeness（Qed）
0.714