ITCMDBv1
IngredientID 26177

Methyl calvatate

C9H7N3O3

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Herb: 5Ingredient: 1Target: 6Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26177
Core Entity Id
32287
Source Entity Count
1
Preferred Name
Methyl calvatate
Name En
Pubchem Id
5319539
Smiles Canonical
COC(=O)C1=CC=C(C=C1)[N+](=NC#N)[O-]
Molecular Formula
C9H7N3O3
Molecular Weight
205.1730
Inchikey
QDHKYOBUPUKGPM-UHFFFAOYSA-N
Inchi
InChI=1S/C9H7N3O3/c1-15-9(13)7-2-4-8(5-3-7)12(14)11-6-10/h2-5H,1H3
Isomeric Smiles
COC(=O)C1=CC=C(C=C1)[N+](=NC#N)[O-]
Cas Id
Ob Score
66.7406
Mol Logp
1.5483
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.2410
Polar Surface Area
91.2000
Molecular Volume
151.9400
Alogp
1.1950

Names

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

Name
Methyl Calvatate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl calvatate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl calvatate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl calvatate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl calvatate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1NSY94
Role
alias
Source
TCMBank
Preferred
No
Name
cyanoimino-(4-methoxycarbonylphenyl)-oxidoazanium
Role
alias
Source
TCMBank
Preferred
No
Name
梨形马勃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI XING MA BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pear-like Puff-ball
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

AC1NSY94cyanoimino-(4-methoxycarbonylphenyl)-oxidoazanium梨形马勃LI XING MA BOPear-like Puff-ball

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035130
Npass
NPC248914
Tcmid
14200
Tcmsp
MOL013054
Sym Map
SMIT00853
Pub Chem
5319539
Tcmbank
TCMBANKIN020175TCMBANKIN056550
Etcm Ingredient
methyl calvatate
Itcmdb Generated
ITX-INGREDIENT-2791CAC0D069ITX-INGREDIENT-F323D023CD0F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.24022
Jx
2.81145
Jy
3.00771
Bic
0.7266
Cic
0.66666
Phi
3.62275
Sic
0.82936
Log D
1.195
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
1.195
Chi 0
11.2591
Chi 1
7.18507
Chi 2
5.82635
In Ch I
InChI=1S/C9H7N3O3/c1-15-9(13)7-2-4-8(5-3-7)12(14)11-6-10/h2-5H,1H3
Mol Wt
205.173
Pmi X
28.1132
Energy
35.1
Sc 3 C
4
Sc 3 P
23
Smiles
COC(=O)C1=CC=C(C=C1)[N+](=NC#N)[O-]
Zagreb
68
Chi 3 C
0.80473
Chi 3 P
4.81393
Chi V 0
7.87578
Chi V 1
3.94125
Chi V 2
2.51139
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
3.81096
Mol Log P
1.54828
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.914
Chi 3 Ch
0
Dipole X
-6.13028
Dipole Y
1.92618
Dipole Z
0.00322
Iac Mean
1.83713
In Ch Ikey
QDHKYOBUPUKGPM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
66.7405836166.74058466.741
Suppress
0
Tcm Name
梨形马勃
Admet Bbb
-0.984
Chi V 3 C
0.24036
Chi V 3 P
1.64482
Es Sum D O
22.037
Es Sum T N
8.146
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
3
Hbd Count
0
Iac Total
40.4169
Jurs Rasa
0.6586
Jurs Rncg
0.54929
Jurs Rncs
21.8939
Jurs Rpcg
0.423
Jurs Rpcs
1.48028
Jurs Rpsa
0.34139
Jurs Sasa
397.893
Jurs Tasa
262.053
Jurs Tpsa
135.84
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
61.563
Shadow Xz
42.2064
Shadow Yz
15.5578
Shadow Nu
4.39958
Tcm Name2
LI XING MA BO
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/5528.mol2
Reference
1308
Chi V 3 Ch
0
Dipole Mag
6.42577
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
2.956
Es Sum S Oh
0
Es Sum Ss O
4.477
Es Sum T Ch
0
Es Sum Ts C
1.361
Kappa 1 Am
10.9775
Kappa 2 Am
4.95024
Kappa 3 Am
2.67008
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
1
Es Sum Aa Ch
5.581
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.496
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0.167
Es Sum Ds Ch
0
Es Sum Dss C
-0.49
Es Sum S Ch3
1.265
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-120.653
Jurs Dpsa 3
86.4006
Jurs Fnsa 1
0.65161
Jurs Fnsa 2
-1.23447
Jurs Fnsa 3
-0.17424
Jurs Fpsa 1
0.34838
Jurs Fpsa 2
0.51333
Jurs Fpsa 3
0.04291
Jurs Pnsa 1
259.273
Jurs Pnsa 2
-491.185
Jurs Pnsa 3
-69.3257
Jurs Ppsa 1
138.62
Jurs Ppsa 3
17.0749
Jurs Wnsa 1
103.163
Jurs Wnsa 2
-195.439
Jurs Wnsa 3
-27.5842
Jurs Wpsa 1
55.156
Jurs Wpsa 3
6.794
Num Pi Bonds
0
Tcm Name En
Pear-like Puff-ball
Admet Psa 2 D
77.79
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
1
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
6
Num H Donors
0
Admet Alog P98
1.295
Admet Ext Ppb
-2.01661
Drug Likeness
0.241
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
1
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
1
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
5
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.91693
Shadow Xyfrac
0.68622
Shadow Xzfrac
0.82962
Shadow Yzfrac
0.76296
Strain Energy
34.5
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
205.049
Molecular Sasa
376.203
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9607
Shadow Ylength
5.99656
Shadow Zlength
3.40048
Admet Bbb Level
3
Isomeric Smiles
COC(=O)C1=CC=C(C=C1)[N+](=NC#N)[O-]
Molecular Savol
338.82
Molecule Weight
205.19
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.23167
Admet Solubility
-1.986
Canonical Smiles
COC(=O)C1=CC=C(C=C1)[N+](=NC#N)[O-]
Minimized Energy
0.6
Molecular Weight
205.050
Molecular Volume
151.94
Molecular Weight
205.19
Molecule Formula
C9H7N3O3
Num Macro Chains
0
Molecular Formula
C9H7N3O3
Molecular Formula
C9H7N3O3
Molecular Formula
C9H7N3O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
1
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
145.29
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.618
Admet Ext Hepatotoxic
-5.78715
Admet Unknown Alog P98
1
Molecular Surface Area
224.11
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
91.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.386
Admet Ext Ppb Applicability#Md
10.9076
Fda Maximum Daily Dose (Fdamdd)
0.069
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5665
Admet Ext Ppb Applicability#Mdpvalue
0.535109
Molecular Fractional Polar Surface Area
0.406
Admet Ext Hepatotoxic Applicability#Md
10.7049
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7.7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.015177
Quantitative Estimate Of Drug Likeness（Qed）
0.241