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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30473
- Core Entity Id
- 37058
- Source Entity Count
- 1
- Preferred Name
- Pongapin
- Name En
- Pubchem Id
- 3083586
- Smiles Canonical
- COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5
- Molecular Formula
- C19H12O6
- Molecular Weight
- 336.2990
- Inchikey
- IGFBIJDAWSAJIF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3
- Isomeric Smiles
- COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 3.9435
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5520
- Polar Surface Area
- 67.1300
- Molecular Volume
- 238.7200
- Alogp
- 2.8960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pongapin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pongapin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pongapin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pongapin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(1,3-benzodioxol-5-yl)-3-methoxy-4H-furo(2,3-h)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1,3-benzodioxol-5-yl)-3-methoxy-4H-furo(2,3-h)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1,3-benzodioxol-5-yl)-3-methoxyfuro[2,3-h]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1,3-benzodioxol-5-yl)-3-methoxyfuro[2,3-h]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-99-2
Role
alias
Source
HERB_v2
Preferred
No
Name
481-99-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Furo(2,3-h)-1-benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Furo(2,3-h)-1-benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL577397
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL577397
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90119913
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90119913
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80197422
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80197422
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17554011
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17554011
Role
alias
Source
itcmdb_public
Preferred
No
Name
水流豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI LIU DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Poongaoil Pongamia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Poplar-leaf Argyreia*
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(1,3-benzodioxol-5-yl)-3-methoxy-4H-furo(2,3-h)chromen-4-one2-(1,3-benzodioxol-5-yl)-3-methoxyfuro[2,3-h]chromen-4-one481-99-24H-Furo(2,3-h)-1-benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-3-methoxy-CHEMBL577397DTXCID90119913DTXSID80197422SCHEMBL17554011水流豆SHUI LIU DOUPoongaoil PongamiaPoplar-leaf Argyreia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040550
Npass
NPC62640
Tcmid
17700
Pub Chem
3083586
Tcmbank
TCMBANKIN029721TCMBANKIN056992
Etcm Ingredient
Pongapin
Itcmdb Generated
ITX-INGREDIENT-AA792D5FE86FITX-INGREDIENT-E2D854B4EC74
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02346
Jx
1.62894
Jy
1.72572
Bic
0.76124
Cic
0.62039
Phi
3.12711
Sic
0.8664
Log D
2.896
Sc 0
25
Sc 1
29
Sc 2
43
Alog P
2.896
Chi 0
16.9659
Chi 1
12.2584
Chi 2
11.1149
In Ch I
InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3
Mol Wt
336.2990000000001
Pmi X
179.638
Energy
73.52
Sc 3 C
10
Sc 3 P
64
Smiles
COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5
Zagreb
144
Chi 3 C
1.53953
Chi 3 P
10.5407
Chi V 0
13.198
Chi V 1
7.67089
Chi V 2
5.63625
Kappa 1
17.1225
Kappa 2
6.86641
Kappa 3
2.83593
Mol Log P
3.943500000000002
Sc 3 Ch
0
Alog P Mr
88.028
Chi 3 Ch
0
Dipole X
1.01502
Dipole Y
0.78509
Dipole Z
-0.00047
Iac Mean
1.44621
In Ch Ikey
IGFBIJDAWSAJIF-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
水流豆
Admet Bbb
-0.297
Chi V 3 C
0.60857
Chi V 3 P
4.28589
Es Sum D O
12.881
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
6
Hbd Count
0
Iac Total
53.5098
Jurs Rasa
0.75167
Jurs Rncg
0.16478
Jurs Rncs
0.81216
Jurs Rpcg
0.17457
Jurs Rpcs
1.34929
Jurs Rpsa
0.24832
Jurs Sasa
491.938
Jurs Tasa
369.777
Jurs Tpsa
122.161
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
91.271
Shadow Xz
41.9963
Shadow Yz
28.0974
Shadow Nu
4.34149
Tcm Name2
SHUI LIU DOU
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/6986.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.28321
Es Sum Aa N
0
Es Sum Aa O
5.398
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
22.191
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5627
Kappa 2 Am
5.36836
Kappa 3 Am
2.09401
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
12.109
Es Sum Aa Nh
0
Es Sum Aaa C
1.385
Es Sum Aas C
2.826
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.25
Es Sum S Ch3
1.449
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-56.2243
Jurs Dpsa 3
60.2513
Jurs Fnsa 1
0.55714
Jurs Fnsa 2
-1.15996
Jurs Fnsa 3
-0.08264
Jurs Fpsa 1
0.44285
Jurs Fpsa 2
0.56018
Jurs Fpsa 3
0.03983
Jurs Pnsa 1
274.081
Jurs Pnsa 2
-570.625
Jurs Pnsa 3
-40.6531
Jurs Ppsa 1
217.857
Jurs Ppsa 3
19.5983
Jurs Wnsa 1
134.831
Jurs Wnsa 2
-280.712
Jurs Wnsa 3
-19.9988
Jurs Wpsa 1
107.172
Jurs Wpsa 3
9.64111
Num Pi Bonds
0
Tcm Name En
Poongaoil Pongamia
Admet Psa 2 D
65.575
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.173
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
2.896
Admet Ext Ppb
1.94667
Drug Likeness
0.552
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
25
Organic Count
25
Rad Of Gyration
3.91747
Shadow Xyfrac
0.61128
Shadow Xzfrac
0.83633
Shadow Yzfrac
0.81699
Strain Energy
39.19
Es Count Ss Ch2
1
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
336.063
Molecular Sasa
505.913
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.765
Shadow Ylength
10.1124
Shadow Zlength
3.40091
Admet Bbb Level
2
Isomeric Smiles
COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5
Molecular Savol
452.004
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.91675
Admet Solubility
-4.983
Canonical Smiles
COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5
Herb Alias Names
481-99-22-(1,3-benzodioxol-5-yl)-3-methoxyfuro[2,3-h]chromen-4-oneDTXSID801974224H-Furo(2,3-h)-1-benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-3-methoxy-2-(1,3-benzodioxol-5-yl)-3-methoxy-4H-furo(2,3-h)chromen-4-one2-(1,3-benzodioxol-5-yl)-3-methoxyfuro(2,3-h)chromen-4-oneCHEMBL577397SCHEMBL17554011DTXCID90119913
Minimized Energy
34.33
Molecular Weight
336.060
Molecular Volume
238.72
Molecular Weight
336.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H12O6
Molecular Formula
C19H12O6
Molecular Formula
C19H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
84.3521
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.99
Admet Ext Hepatotoxic
3.00865
Admet Unknown Alog P98
0
Molecular Surface Area
302.49
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
6
Molecular Polar Surface Area
67.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
10.9395
Fda Maximum Daily Dose (Fdamdd)
0.076
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.4204
Admet Ext Ppb Applicability#Mdpvalue
0.518393
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
13.3527
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.552