ITCMDBv1
IngredientID 30294

Podocarpamide

C20H21NO4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30294
Core Entity Id
36857
Source Entity Count
1
Preferred Name
Podocarpamide
Name En
Pubchem Id
5320643
Smiles Canonical
CN(CCC1=CC=C(C=C1)OC)C(=O)C=CC2=CC3=C(C=C2)OCO3
Molecular Formula
C20H21NO4
Molecular Weight
339.3910
Inchikey
WPQYOFRBHAFNOR-UXBLZVDNSA-N
Inchi
InChI=1S/C20H21NO4/c1-21(12-11-15-3-7-17(23-2)8-4-15)20(22)10-6-16-5-9-18-19(13-16)25-14-24-18/h3-10,13H,11-12,14H2,1-2H3/b10-6+
Isomeric Smiles
CN(CCC1=CC=C(C=C1)OC)C(=O)/C=C/C2=CC3=C(C=C2)OCO3
Cas Id
Ob Score
Mol Logp
3.1382
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.7590
Polar Surface Area
48.0000
Molecular Volume
267.5300
Alogp
3.3680

Names

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

Name
Podocarpamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Podocarpamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
podocarpamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-(4-methoxyphenyl)ethyl)-N-methylprop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
121880-09-9
Role
alias
Source
HERB_v2
Preferred
No
Name
121880-09-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-(2-(4-methoxyphenyl)ethyl)-N-methyl-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-(2-(4-methoxyphenyl)ethyl)-N-methyl-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
柄果花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BING GUO HUA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Stalkedfruit Pricklyash
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-3-(1,3-benzodioxol-5-yl)-N-(2-(4-methoxyphenyl)ethyl)-N-methylprop-2-enamide(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide121880-09-92-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-(2-(4-methoxyphenyl)ethyl)-N-methyl-, (E)-柄果花椒BING GUO HUA JIAOStalkedfruit Pricklyash

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040350
Npass
NPC24366
Tcmid
17573
Pub Chem
5320643
Tcmbank
TCMBANKIN006012TCMBANKIN054914
Itcmdb Generated
ITX-INGREDIENT-0573355AF64E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.59327
Jx
1.47244
Jy
1.54438
Bic
0.70054
Cic
1.05058
Phi
5.60362
Sic
0.77376
Log D
3.368
Sc 0
25
Sc 1
27
Sc 2
36
Alog P
3.368
Chi 0
17.6481
Chi 1
12.1522
Chi 2
10.5344
In Ch I
InChI=1S/C20H21NO4/c1-21(12-11-15-3-7-17(23-2)8-4-15)20(22)10-6-16-5-9-18-19(13-16)25-14-24-18/h3-10,13H,11-12,14H2,1-2H3/b10-6+
Mol Wt
339.3910000000001
Pmi X
241.006
Energy
44.87
Sc 3 C
7
Sc 3 P
45
Smiles
CN(CCC1=CC=C(C=C1)OC)C(=O)C=CC2=CC3=C(C=C2)OCO3
Zagreb
126
Chi 3 C
1.41711
Chi 3 P
8.97387
Chi V 0
14.3977
Chi V 1
8.11278
Chi V 2
5.80389
Kappa 1
19.7531
Kappa 2
9.79629
Kappa 3
5.73629
Mol Log P
3.138200000000002
Sc 3 Ch
0
Alog P Mr
96.347
Chi 3 Ch
0
Dipole X
5.57089
Dipole Y
-5.27364
Dipole Z
0.00048
Iac Mean
1.46536
In Ch Ikey
WPQYOFRBHAFNOR-UXBLZVDNSA-N
Is Chiral
0
Tcm Name
柄果花椒
Admet Bbb
0.136
Chi V 3 C
0.61078
Chi V 3 P
4.08615
Es Sum D O
12.234
Es Sum T N
0
E Adj Equ
339.036
E Adj Mag
444.235
Hba Count
4
Hbd Count
0
Iac Total
67.4066
Jurs Rasa
0.79105
Jurs Rncg
0.17793
Jurs Rncs
4.07997
Jurs Rpcg
0.31598
Jurs Rpcs
2.82374
Jurs Rpsa
0.20894
Jurs Sasa
570.039
Jurs Tasa
450.929
Jurs Tpsa
119.109
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
101.046
Shadow Xz
52.5328
Shadow Yz
28.8774
Shadow Nu
5.38545
Tcm Name2
BING GUO HUA JIAO
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/6952.mol2
Reference
119
Chi V 3 Ch
0
Dipole Mag
7.67112
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
15.757
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3562
Kappa 2 Am
8.07151
Kappa 3 Am
4.54002
Num Hdonors
0
Num Chains
4
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
13.49
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.351
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.36
Es Sum Dss C
-0.036
Es Sum S Ch3
3.448
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.702
Jurs Dpsa 1
-129.495
Jurs Dpsa 3
57.9945
Jurs Fnsa 1
0.61358
Jurs Fnsa 2
-1.20467
Jurs Fnsa 3
-0.07528
Jurs Fpsa 1
0.38641
Jurs Fpsa 2
0.29099
Jurs Fpsa 3
0.02645
Jurs Pnsa 1
349.767
Jurs Pnsa 2
-686.707
Jurs Pnsa 3
-42.9114
Jurs Ppsa 1
220.272
Jurs Ppsa 3
15.0831
Jurs Wnsa 1
199.381
Jurs Wnsa 2
-391.449
Jurs Wnsa 3
-24.4612
Jurs Wpsa 1
125.564
Jurs Wpsa 3
8.59794
Num Pi Bonds
0
Tcm Name En
Stalkedfruit Pricklyash
Admet Psa 2 D
47.443
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.69
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
0
Admet Alog P98
3.368
Admet Ext Ppb
6.40107
Drug Likeness
0.759
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
4.88272
Shadow Xyfrac
0.5285
Shadow Xzfrac
0.84299
Shadow Yzfrac
0.81341
Strain Energy
37.25
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
339.147
Molecular Sasa
570.563
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.3195
Shadow Ylength
10.4365
Shadow Zlength
3.40166
Admet Bbb Level
1
Isomeric Smiles
CN(CCC1=CC=C(C=C1)OC)C(=O)/C=C/C2=CC3=C(C=C2)OCO3
Molecular Savol
501.877
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.88791
Admet Solubility
-4.103
Canonical Smiles
CN(CCC1=CC=C(C=C1)OC)C(=O)C=CC2=CC3=C(C=C2)OCO3
Herb Alias Names
121880-09-9(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-(2-(4-methoxyphenyl)ethyl)-N-methyl-, (E)-(E)-3-(1,3-benzodioxol-5-yl)-N-(2-(4-methoxyphenyl)ethyl)-N-methylprop-2-enamide
Minimized Energy
7.62
Molecular Volume
267.53
Molecular Weight
339.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
56.7078
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.683
Admet Ext Hepatotoxic
-4.9016
Admet Unknown Alog P98
0
Molecular Surface Area
359.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.099
Admet Ext Ppb Applicability#Md
12.42
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2187
Admet Ext Ppb Applicability#Mdpvalue
0.033417
Molecular Fractional Polar Surface Area
0.133
Admet Ext Hepatotoxic Applicability#Md
11.2349
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000181
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002859