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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 455
- Core Entity Id
- 3699
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydro-4-hydroxy-2-indole-3-acetonitrile
- Name En
- Pubchem Id
- 5316720
- Smiles Canonical
- N#CC[C@@H]1C(=O)Nc2cccc(O)c21
- Molecular Formula
- C10H8N2O2
- Molecular Weight
- 188.1860
- Inchikey
- KJLUDHCNWCIINR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8N2O2/c11-5-4-6-9-7(12-10(6)14)2-1-3-8(9)13/h1-3,6,13H,4H2,(H,12,14)
- Isomeric Smiles
- C1=CC2=C(C(C(=O)N2)CC#N)C(=C1)O
- Cas Id
- Ob Score
- 84.6950
- Mol Logp
- 1.3416
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6980
- Polar Surface Area
- 73.1100
- Molecular Volume
- 140.2800
- Alogp
- 0.4670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dihydro-4-Hydroxy-2-Indole-3-Acetonitrile
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dihydro-4-hydroxy-2-indole-3-acetonitrile
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-Dihydro-4-hydroxy-2-indole-3-acetonitrile
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydro-4-hydroxy-2-indole-3-acetonitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydro-4-hydroxy-2-indole-3-acetonitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
板蓝根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN LAN GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigowoad Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1380540-77-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1380540-77-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dihydro-4-hydroxy-2-oxoindole-3-acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dihydro-4-hydroxy-2-oxoindole-3-acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948858
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948858
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0035266
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0035266
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
板蓝根BAN LAN GENIndigowoad Root1380540-77-12,3-dihydro-4-hydroxy-2-oxoindole-3-acetonitrile2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile2-(4-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetonitrileAKOS032948858starbld0035266
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003993
Npass
NPC158702
Tcmid
5636
Tcmsp
MOL005588
Sym Map
SMIT00910
Pub Chem
5316720
Tcmbank
TCMBANKIN053288
Etcm Ingredient
2,3-Dihydro-4-hydroxy-2-indole-3-acetonitrile
Itcmdb Generated
ITX-INGREDIENT-663AAEFFCA48ITX-INGREDIENT-7AA44B4BC5F0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.66449
Jx
2.43844
Jy
2.52634
Bic
0.83429
Cic
0.14285
Phi
1.94871
Sic
0.96247
Log D
0.467
Sc 0
14
Sc 1
15
Sc 2
21
Type
Other ingredients
Alog P
0.467
Chi 0
10.1294
Chi 1
6.73638
Chi 2
5.91113
In Ch I
InChI=1S/C10H8N2O2/c11-5-4-6-9-7(12-10(6)14)2-1-3-8(9)13/h1-3,6,13H,4H2,(H,12,14)
Mol Wt
188.186
Pmi X
59.0171
Energy
37.35
Sc 3 C
5
Sc 3 P
29
Smiles
c1(O[H])c([C@]([H])(C([H])([H])C#N)C(=O)N2[H])c2c([H])c([H])c1[H]
Zagreb
72
Chi 3 C
0.88526
Chi 3 P
4.9576
Chi V 0
7.31918
Chi V 1
4.2345
Chi V 2
3.14244
Kappa 1
10.5155
Kappa 2
4.24489
Kappa 3
1.88347
Mol Log P
1.34158
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.318
Chi 3 Ch
0
Dipole X
-0.25734
Dipole Y
-1.07695
Dipole Z
-0.22352
Iac Mean
1.67673
In Ch Ikey
KJLUDHCNWCIINR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
84.69584.69543443
Suppress
0
Tcm Name
板蓝根
Admet Bbb
-1.178
Chi V 3 C
0.36987
Chi V 3 P
2.30134
Es Sum D O
11.4
Es Sum T N
8.549
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
1
Hbd Count
2
Iac Total
36.8882
Jurs Rasa
0.67364
Jurs Rncg
0.28854
Jurs Rncs
12.1191
Jurs Rpcg
0.40834
Jurs Rpcs
3.15599
Jurs Rpsa
0.32635
Jurs Sasa
342.352
Jurs Tasa
230.625
Jurs Tpsa
111.728
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
53.8972
Shadow Xz
33.2298
Shadow Yz
22.5799
Shadow Nu
2.62019
Tcm Name2
BAN LAN GEN
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/2339.mol2
Reference
855
Chi V 3 Ch
0
Dipole Mag
1.12959
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
9.544
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
1.936
Kappa 1 Am
8.72566
Kappa 2 Am
3.12663
Kappa 3 Am
1.27585
Num Hdonors
2
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
1
Es Sum Aa Ch
4.885
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.218
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.22
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.623
Es Sum Sss N
0
Jurs Dpsa 1
-178.115
Jurs Dpsa 3
53.6248
Jurs Fnsa 1
0.76013
Jurs Fnsa 2
-0.9498
Jurs Fnsa 3
-0.13906
Jurs Fpsa 1
0.23986
Jurs Fpsa 2
0.13199
Jurs Fpsa 3
0.01758
Jurs Pnsa 1
260.233
Jurs Pnsa 2
-325.165
Jurs Pnsa 3
-47.6041
Jurs Ppsa 1
82.1189
Jurs Ppsa 3
6.02069
Jurs Wnsa 1
89.0915
Jurs Wnsa 2
-111.321
Jurs Wnsa 3
-16.2974
Jurs Wpsa 1
28.1136
Jurs Wpsa 3
2.06119
Num Pi Bonds
0
Tcm Name En
Indigowoad Root
Admet Psa 2 D
73.861
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
1
Es Sum Ss Ch2
0.093
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.532
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
0.467
Admet Ext Ppb
-3.70027
Drug Likeness
0.698
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
0
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
2.34325
Shadow Xyfrac
0.63598
Shadow Xzfrac
0.71266
Shadow Yzfrac
0.69813
Strain Energy
18.8
Es Count Ss Ch2
1
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
188.059
Molecular Sasa
348.418
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0532
Shadow Ylength
7.66703
Shadow Zlength
4.21847
Admet Bbb Level
3
Isomeric Smiles
C1=CC2=C(C(C(=O)N2)CC#N)C(=C1)O
Molecular Savol
312.234
Molecule Weight
188.2
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-11.9056
Admet Solubility
-1.138
Canonical Smiles
C1=CC2=C(C(C(=O)N2)CC#N)C(=C1)O
Herb Alias Names
2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile1380540-77-12-(4-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetonitrilestarbld00352662,3-dihydro-4-hydroxy-2-oxoindole-3-acetonitrileAKOS032948858
Minimized Energy
18.55
Molecular Weight
188.060
Molecular Volume
140.28
Molecular Weight
188.183
Molecule Formula
C10H8N2O2
Num Macro Chains
0
Molecular Formula
C10H8N2O2
Molecular Formula
C10H8N2O2
Molecular Formula
C10H8N2O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
134.516
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.667
Admet Ext Hepatotoxic
-1.35163
Admet Unknown Alog P98
0
Molecular Surface Area
185.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
73.11
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.386
Admet Ext Ppb Applicability#Md
9.99509
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6388
Admet Ext Ppb Applicability#Mdpvalue
0.905768
Molecular Fractional Polar Surface Area
0.394
Admet Ext Hepatotoxic Applicability#Md
9.38883
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000065
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.275447
Quantitative Estimate Of Drug Likeness（Qed）
0.636