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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28519
- Core Entity Id
- 34885
- Source Entity Count
- 1
- Preferred Name
- O-methylpongamol
- Name En
- Pubchem Id
- 5319759
- Smiles Canonical
- COC1=C(C=CC2=C1C=CO2)C(=O)C=C(C3=CC=CC=C3)OC
- Molecular Formula
- C19H16O4
- Molecular Weight
- 308.3330
- Inchikey
- AZSIHEYWWIVBPP-PDGQHHTCSA-N
- Inchi
- InChI=1S/C19H16O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-12H,1-2H3/b18-12-
- Isomeric Smiles
- COC1=C(C=CC2=C1C=CO2)C(=O)/C=C(/C3=CC=CC=C3)\OC
- Cas Id
- Ob Score
- Mol Logp
- 4.3116
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4000
- Polar Surface Area
- 48.6700
- Molecular Volume
- 238.7200
- Alogp
- 3.6770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-Methylpongamol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
O-methylpongamol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
O-methylpongamol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
o-methylpongamol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-methoxy-1-(4-methoxy-1-benzouran-5-yl)-3-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-methoxy-1-(4-methoxy-1-benzouran-5-yl)-3-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
80158-88-9
Role
alias
Source
HERB_v2
Preferred
No
Name
80158-88-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169771
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169771
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120374
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120374
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylpongamol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
灰叶根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI YE GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purple Tephrosia Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one(Z)-3-methoxy-1-(4-methoxy-1-benzouran-5-yl)-3-phenylprop-2-en-1-one80158-88-9CHEBI:169771LMPK12120374Methylpongamol灰叶根HUI YE GENPurple Tephrosia Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038119HBIN035389
Npass
NPC252256
Tcmid
1467531670
Pub Chem
5319759
Tcmbank
TCMBANKIN018710TCMBANKIN061645TCMBANKIN021409
Etcm Ingredient
O-MethylpongamolMethylpongamol
Itcmdb Generated
ITX-INGREDIENT-827C8F9B2A0DITX-INGREDIENT-286441567D90ITX-INGREDIENT-6A13DDB5BE7D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58835
Jx
1.97557
Jy
2.0633
Bic
0.69958
Cic
0.9352
Phi
4.36857
Sic
0.79325
Log D
3.677
Sc 0
23
Sc 1
25
Sc 2
34
Alog P
3.677
Chi 0
16.2338
Chi 1
11.2407
Chi 2
9.44754
In Ch I
InChI=1S/C19H16O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-12H,1-2H3/b18-12-
Mol Wt
308.333
Pmi X
139.02
Energy
68.56
Sc 3 C
7
Sc 3 P
47
Smiles
COC1=C(C=CC2=C1C=CO2)C(=O)C=C(C3=CC=CC=C3)OC
Zagreb
118
Chi 3 C
1.14395
Chi 3 P
8.40626
Chi V 0
12.9065
Chi V 1
7.13942
Chi V 2
4.92177
Kappa 1
17.8112
Kappa 2
8.39273
Kappa 3
3.9837
Mol Log P
4.311600000000003
Sc 3 Ch
0
Alog P Mr
88.631
Chi 3 Ch
0
Dipole X
3.03348
Dipole Y
-3.17618
Dipole Z
0.00021
Iac Mean
1.36974
In Ch Ikey
AZSIHEYWWIVBPP-PDGQHHTCSA-N
Is Chiral
0
Tcm Name
灰叶根
Admet Bbb
0.227
Chi V 3 C
0.45547
Chi V 3 P
3.59579
Es Sum D O
12.665
Es Sum T N
0
E Adj Equ
310.179
E Adj Mag
413.947
Hba Count
4
Hbd Count
0
Iac Total
53.4201
Jurs Rasa
0.87301
Jurs Rncg
0.2057
Jurs Rncs
1.19021
Jurs Rpcg
0.26941
Jurs Rpcs
1.88704
Jurs Rpsa
0.12698
Jurs Sasa
489.405
Jurs Tasa
427.26
Jurs Tpsa
62.1448
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
91.0852
Shadow Xz
41.6439
Shadow Yz
25.1997
Shadow Nu
4.28482
Tcm Name2
HUI YE GEN
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5821.mol2
Reference
1040, 1188
Chi V 3 Ch
0
Dipole Mag
4.39205
Es Sum Aa N
0
Es Sum Aa O
5.335
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.763
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2151
Kappa 2 Am
6.60378
Kappa 3 Am
2.94695
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
16.28
Es Sum Aa Nh
0
Es Sum Aaa C
1.447
Es Sum Aas C
1.805
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.471
Es Sum Dss C
0.315
Es Sum S Ch3
3.082
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-66.2507
Jurs Dpsa 3
40.9428
Jurs Fnsa 1
0.56768
Jurs Fnsa 2
-0.96195
Jurs Fnsa 3
-0.06152
Jurs Fpsa 1
0.43231
Jurs Fpsa 2
0.30589
Jurs Fpsa 3
0.02214
Jurs Pnsa 1
277.828
Jurs Pnsa 2
-470.78
Jurs Pnsa 3
-30.1073
Jurs Ppsa 1
211.577
Jurs Ppsa 3
10.8355
Jurs Wnsa 1
135.97
Jurs Wnsa 2
-230.402
Jurs Wnsa 3
-14.7346
Jurs Wpsa 1
103.547
Jurs Wpsa 3
5.30295
Num Pi Bonds
0
Tcm Name En
Purple Tephrosia Root
Admet Psa 2 D
47.715
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
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
4
Num H Donors
0
Admet Alog P98
3.677
Admet Ext Ppb
3.62027
Drug Likeness
0.4
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
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
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
3.80944
Shadow Xyfrac
0.68463
Shadow Xzfrac
0.84018
Shadow Yzfrac
0.81159
Strain Energy
37.9
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
308.105
Molecular Sasa
518.852
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5732
Shadow Ylength
9.12923
Shadow Zlength
3.40112
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=CC2=C1C=CO2)C(=O)/C=C(/C3=CC=CC=C3)\OC
Molecular Savol
460.38
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.88376
Admet Solubility
-4.884
Canonical Smiles
COC1=C(C=CC2=C1C=CO2)C(=O)C=C(C3=CC=CC=C3)OC
Herb Alias Names
(Z)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one80158-88-9CHEBI:169771LMPK12120374(Z)-3-methoxy-1-(4-methoxy-1-benzouran-5-yl)-3-phenylprop-2-en-1-one
Minimized Energy
30.66
Molecular Weight
308.100
Molecular Volume
238.72
Molecular Weight
308.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H16O4
Molecular Formula
C19H16O4
Molecular Formula
C19H16O4
Num Rotatable Bonds
5
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
72.2907
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.437
Admet Ext Hepatotoxic
0.446653
Admet Unknown Alog P98
0
Molecular Surface Area
319.78
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
4
Molecular Polar Surface Area
48.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
12.4684
Fda Maximum Daily Dose (Fdamdd)
0.293
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.8219
Admet Ext Ppb Applicability#Mdpvalue
0.029239
Molecular Fractional Polar Surface Area
0.152
Admet Ext Hepatotoxic Applicability#Md
12.1651
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
8.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.400