ITCMDBv1
IngredientID 17735

(e)-3-(3,5-dimethoxy-4-hydroxy-benzylidene)-2-indolinone

C17H15NO4

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Herb: 2Ingredient: 1Target: 21Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17735
Core Entity Id
22885
Source Entity Count
1
Preferred Name
(e)-3-(3,5-dimethoxy-4-hydroxy-benzylidene)-2-indolinone
Name En
Pubchem Id
2437104
Smiles Canonical
COc1cc(/C=C2/C(=O)Nc3ccccc32)cc(OC)c1O
Molecular Formula
C17H15NO4
Molecular Weight
297.3100
Inchikey
YSERLISPSDGHNH-KPKJPENVSA-N
Inchi
InChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20)/b12-7+
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/2\C3=CC=CC=C3NC2=O
Cas Id
Ob Score
57.1847
Mol Logp
2.9021
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.8550
Polar Surface Area
67.7800
Molecular Volume
226.0300
Alogp
2.4560

Names

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

Name
(E)-3-(3',5'-Dimethoxy-4'-Hydroxybenzylidene)-2-Indolinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-3-(3',5'-Dimethoxy-4'-hydroxybenzylidene)-2-indolinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-3-(3,5-Dimethoxy-4-Hydroxy-Benzylidene)-2-Indolinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-3-(3,5-dimethoxy-4-hydroxy-benzylidene)-2-indolinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-3-(3',5'-dimethoxy-4'-hydroxybenzylidene)-2-indolinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-3-(3,5-dimethoxy-4-hydroxy-benzylidene)-2-indolinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
青黛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigo Naturalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-(3,5-dimethoxy-4-hydroxyb-enzylidene)-2-indolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,5-dimethoxy-4-hydroxyb-enzylidene)-2-indolinone
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,5-dimethoxy-4-hydroxyb-enzylidene)-2-indolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
AB00718268-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
AB00718268-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00343740-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00343740-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-01000042667
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-01000042667
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-01000042667-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-01000042667-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Z44305875
Role
alias
Source
HERB_v2
Preferred
No
Name
Z44305875
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
3-(4-hydroxy-3,5-dimethoxybenzylidene)-2-indolinone
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(E)-3-(3',5'-Dimethoxy-4'-Hydroxybenzylidene)-2-Indolinone青黛Isatis indigoticaIndigo Naturalis(E)-3-(3,5-dimethoxy-4-hydroxyb-enzylidene)-2-indolinoneAB00718268-01NCGC00343740-01SR-01000042667SR-01000042667-1Z443058752.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal3-(4-hydroxy-3,5-dimethoxybenzylidene)-2-indolinone

Cross References

Trusted external identifiers retained for this final record.

Cas
189098-75-7
Herb
HBIN024664HBIN024665HBIN007476
Tcmid
6234
Tcmsp
MOL001814MOL001820
Sym Map
SMIT04169SMIT04174SMIT15148
Tcm Id
8488
Pub Chem
2437104
Tcmbank
TCMBANKIN033379TCMBANKIN039152TCMBANKIN012942
Etcm Ingredient
(E)-3-(3',5'-Dimethoxy-4'-hydroxybenzylidene)-2-indolinone(E)-3-(3,5-dimethoxy-4-hydroxy-benzylidene)-2-indolinone(E)-3-(3,5-dimethoxy-4-hydroxyb-enzylidene)-2-indolinone
Itcmdb Generated
ITX-INGREDIENT-4C07C4E93B15ITX-INGREDIENT-B3EA35D298D2ITX-INGREDIENT-FFB6DA6891A1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.78875
Jx
2.04437
Jy
2.1324
Bic
0.75775
Cic
0.67067
Phi
3.76646
Sic
0.8496
Log D
2.452
Sc 0
22
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
2.456
Chi 0
15.6899
Chi 1
10.6346
Chi 2
9.35413
In Ch I
InChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20)/b12-7+
Mol Wt
297.31
Pmi X
169.176
Energy
61.21
Sc 3 C
8
Sc 3 P
47
Smiles
N1([H])c(c([H])c([H])c([H])c2[H])c2\C(=C([H])/c3c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c3[H])\C1=O
Zagreb
116
37 Flag
37
Chi 3 C
1.40444
Chi 3 P
8.3368
Chi V 0
12.2134
Chi V 1
6.71187
Chi V 2
4.83175
C Count
17
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.44047
Mol Log P
2.9021
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.571
Chi 3 Ch
0
Dipole X
0.94693
Dipole Y
-2.55272
Dipole Z
-0.00165
Iac Mean
1.53133
In Ch Ikey
YSERLISPSDGHNH-KPKJPENVSA-N
Is Chiral
0
Ob Score
57.1847257.1847201457.185
Suppress
0
Tcm Name
青黛
Admet Bbb
-0.483
Chi V 3 C
0.53751
Chi V 3 P
3.5232
Es Sum D O
12.12
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
3
Hbd Count
2
Iac Total
56.6595
Jurs Rasa
0.68961
Jurs Rncg
0.18552
Jurs Rncs
6.36118
Jurs Rpcg
0.31906
Jurs Rpcs
3.0825
Jurs Rpsa
0.31038
Jurs Sasa
474.563
Jurs Tasa
327.268
Jurs Tpsa
147.295
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
85.755
Shadow Xz
34.9408
Shadow Yz
27.857
Shadow Nu
3.65208
Tcm Name2
Isatis indigotica
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Isatis indigotica/structure/(E)-3-(3',5'-dimethoxy-4'-hydroxybenzylidene)-2-indolinone.mol2
Reference
2119
Chi V 3 Ch
0
Dipole Mag
2.72268
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
9.933
Es Sum Ss O
10.258
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.4666
Kappa 2 Am
5.72784
Kappa 3 Am
2.56171
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.789
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.849
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.741
Es Sum Dss C
0.4
Es Sum S Ch3
2.922
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.817
Es Sum Sss N
0
Jurs Dpsa 1
-130.147
Jurs Dpsa 3
61.2196
Jurs Fnsa 1
0.63712
Jurs Fnsa 2
-1.22316
Jurs Fnsa 3
-0.10658
Jurs Fpsa 1
0.36287
Jurs Fpsa 2
0.28194
Jurs Fpsa 3
0.02242
Jurs Pnsa 1
302.355
Jurs Pnsa 2
-580.463
Jurs Pnsa 3
-50.5757
Jurs Ppsa 1
172.208
Jurs Ppsa 3
10.6439
Jurs Wnsa 1
143.486
Jurs Wnsa 2
-275.466
Jurs Wnsa 3
-24.0014
Jurs Wpsa 1
81.7236
Jurs Wpsa 3
5.05122
Num Pi Bonds
0
Tcm Name En
Indigo Naturalis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
68.786
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
2
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
5
Num H Donors
2
Admet Alog P98
2.456
Admet Ext Ppb
4.94486
Drug Likeness
0.855
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
15
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
3.17801
Shadow Xyfrac
0.68222
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.80936
Strain Energy
30.3
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
297.1
Molecular Sasa
492.007
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4339
Shadow Ylength
10.1094
Shadow Zlength
3.40458
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/2\C3=CC=CC=C3NC2=O
Molecular Savol
436.184
Molecule Weight
297.33
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.68763
Admet Solubility
-3.546
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=C2C3=CC=CC=C3NC2=O
Herb Alias Names
(E)-3-(3,5-dimethoxy-4-hydroxyb-enzylidene)-2-indolinone
Minimized Energy
30.91
Molecular Weight
297.100299.120
Molecular Volume
226.03
Molecular Weight
297.305297.33
Molecule Formula
C17H15NO4
Num Macro Chains
0
Molecular Formula
C17H15NO4C17H17NO4
Molecular Formula
C17H15NO4
Molecular Formula
C17H15NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
106.141
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.657
Admet Ext Hepatotoxic
-0.589385
Admet Unknown Alog P98
0
Molecular Surface Area
297.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
67.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.215
Admet Ext Ppb Applicability#Md
12.4427
Fda Maximum Daily Dose (Fdamdd)
0.0560.5870.896
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1834
Admet Ext Ppb Applicability#Mdpvalue
0.031401
Molecular Fractional Polar Surface Area
0.228
Admet Ext Hepatotoxic Applicability#Md
11.6021
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000197
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000769
Quantitative Estimate Of Drug Likeness（Qed）
0.6920.7260.855