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Herb: 3Ingredient: 1Target: 3Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29264
- Core Entity Id
- 35713
- Source Entity Count
- 1
- Preferred Name
- Pegamine
- Name En
- Pubchem Id
- 135438111
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)NC(=N2)CCCO
- Molecular Formula
- C11H12N2O2
- Molecular Weight
- 204.2290
- Inchikey
- PVVTWNMXEHROIA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H12N2O2/c14-7-3-6-10-12-9-5-2-1-4-8(9)11(15)13-10/h1-2,4-5,14H,3,6-7H2,(H,12,13,15)
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)NC(=N2)CCCO
- Cas Id
- Ob Score
- Mol Logp
- 0.8480
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7780
- Polar Surface Area
- 61.6900
- Molecular Volume
- 156.0600
- Alogp
- 0.7260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pegamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pegamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pegamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pegamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pegamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3-Hydroxypropyl)-4(3H)-quinazolinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-hydroxypropyl)-1H-quinazolin-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-hydroxypropyl)-3H-quinazolin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3-hydroxypropyl)-3H-quinazolin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3-hydroxypropyl)-quinazolin-4(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3-hydroxypropyl)-quinazolin-4(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3-hydroxypropyl)quinazolin-4(1H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
31431-93-3
Role
alias
Source
TCMBank
Preferred
No
Name
31431-93-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
31431-93-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4(3H)-Quinazolinone, 2-(3-hydroxypropyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O3DSY
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50594709
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50594709
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229190
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229190
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4210192
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4210192
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23073611
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23073611
Role
alias
Source
itcmdb_public
Preferred
No
Name
TS-10250
Role
alias
Source
HERB_v2
Preferred
No
Name
TS-10250
Role
alias
Source
itcmdb_public
Preferred
No
Name
peg-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
peg-amine
Role
alias
Source
TCMBank
Preferred
No
Name
peg-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
骆驼蓬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO TUO PENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Peganum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3-Hydroxypropyl)-4(3H)-quinazolinone2-(3-hydroxypropyl)-1H-quinazolin-4-one2-(3-hydroxypropyl)-3H-quinazolin-4-one2-(3-hydroxypropyl)-quinazolin-4(1H)-one2-(3-hydroxypropyl)quinazolin-4(1H)-one31431-93-34(3H)-Quinazolinone, 2-(3-hydroxypropyl)-AC1O3DSYBDBM50594709CHEBI:229190CHEMBL4210192SCHEMBL23073611TS-10250peg-amine骆驼蓬LUO TUO PENGCommon Peganum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039052
Tcmid
16756
Sym Map
SMIT17118
Pub Chem
135438111
Tcmbank
TCMBANKIN020016TCMBANKIN053893
Etcm Ingredient
Pegamine
Itcmdb Generated
ITX-INGREDIENT-F5491C665C36ITX-INGREDIENT-6417D967A2DF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64022
Jx
2.1925
Jy
2.28379
Bic
0.82877
Cic
0.26666
Phi
2.77995
Sic
0.93174
Log D
0.726
Sc 0
15
Sc 1
16
Sc 2
21
Type
Other ingredients
Alog P
0.726
Chi 0
10.6734
Chi 1
7.30886
Chi 2
6.16533
In Ch I
InChI=1S/C11H12N2O2/c14-7-3-6-10-12-9-5-2-1-4-8(9)11(15)13-10/h1-2,4-5,14H,3,6-7H2,(H,12,13,15)
Mol Wt
204.229
Pmi X
65.6824
Energy
15.26
Sc 3 C
4
Sc 3 P
27
Smiles
C1=CC=C2C(=C1)C(=O)NC(=N2)CCCO
Zagreb
74
Chi 3 C
0.74257
Chi 3 P
5.00589
Chi V 0
8.23339
Chi V 1
4.89846
Chi V 2
3.35693
Kappa 1
11.4844
Kappa 2
5.36507
Kappa 3
2.76543
Mol Log P
0.8479999999999996
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
56.034
Chi 3 Ch
0
Dipole X
4.12469
Dipole Y
-2.97718
Dipole Z
-0.0002
Iac Mean
1.60402
In Ch Ikey
PVVTWNMXEHROIA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
骆驼蓬
Admet Bbb
-0.915
Chi V 3 C
0.2668
Chi V 3 P
2.2336
Es Sum D O
11.604
Es Sum T N
0
E Adj Equ
164.849
E Adj Mag
226.477
Hba Count
2
Hbd Count
2
Iac Total
43.3087
Jurs Rasa
0.6369
Jurs Rncg
0.28278
Jurs Rncs
15.6346
Jurs Rpcg
0.46259
Jurs Rpcs
4.35743
Jurs Rpsa
0.36309
Jurs Sasa
375.047
Jurs Tasa
238.869
Jurs Tpsa
136.178
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
59.5848
Shadow Xz
34.231
Shadow Yz
21.9751
Shadow Nu
3.60731
Tcm Name2
LUO TUO PENG
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/6667.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.08691
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4
Es Sum S Oh
8.69
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.85915
Kappa 2 Am
4.2295
Kappa 3 Am
2.04664
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.223
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.305
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.515
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3
Es Sum Sss N
0
Jurs Dpsa 1
-182.792
Jurs Dpsa 3
54.0692
Jurs Fnsa 1
0.74369
Jurs Fnsa 2
-1.04233
Jurs Fnsa 3
-0.12848
Jurs Fpsa 1
0.2563
Jurs Fpsa 2
0.13866
Jurs Fpsa 3
0.01569
Jurs Pnsa 1
278.92
Jurs Pnsa 2
-390.92
Jurs Pnsa 3
-48.1845
Jurs Ppsa 1
96.1274
Jurs Ppsa 3
5.88474
Jurs Wnsa 1
104.608
Jurs Wnsa 2
-146.614
Jurs Wnsa 3
-18.0714
Jurs Wpsa 1
36.0523
Jurs Wpsa 3
2.20705
Num Pi Bonds
0
Tcm Name En
Common Peganum
Admet Psa 2 D
62.249
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.313
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
4
Num H Donors
2
Admet Alog P98
0.726
Admet Ext Ppb
-4.48716
Drug Likeness
0.778
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
0
Es Count Dss C
2
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
12
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.63221
Shadow Xyfrac
0.5948
Shadow Xzfrac
0.82078
Shadow Yzfrac
0.79132
Strain Energy
17.16
Es Count Ss Ch2
3
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
204.09
Molecular Sasa
396.901
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2655
Shadow Ylength
8.16719
Shadow Zlength
3.40018
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)NC(=N2)CCCO
Molecular Savol
349.722
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.94355
Admet Solubility
-1.307
Canonical Smiles
C1=CC=C2C(=C1)C(=O)NC(=N2)CCCO
Herb Alias Names
2-(3-hydroxypropyl)-3H-quinazolin-4-one31431-93-3CHEMBL42101922-(3-hydroxypropyl)-quinazolin-4(1H)-onepeg-amineSCHEMBL23073611CHEBI:229190BDBM50594709TS-10250
Minimized Energy
-1.9
Molecular Weight
204.090
Molecular Volume
156.06
Molecular Weight
204.22 g/mol
Num Macro Chains
0
Molecular Formula
C11H12N2O2
Molecular Formula
C11H12N2O2
Molecular Formula
C11H12N2O2
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
103.27
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.097
Admet Ext Hepatotoxic
-4.0711
Admet Unknown Alog P98
0
Molecular Surface Area
208.05
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
61.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.26
Admet Ext Ppb Applicability#Md
12.0316
Fda Maximum Daily Dose (Fdamdd)
0.080
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2362
Admet Ext Ppb Applicability#Mdpvalue
0.088206
Molecular Fractional Polar Surface Area
0.296
Admet Ext Hepatotoxic Applicability#Md
10.7743
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001759
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012392
Quantitative Estimate Of Drug Likeness（Qed）
0.778