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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30019
- Core Entity Id
- 36551
- Source Entity Count
- 1
- Preferred Name
- Pinnatin
- Name En
- Pubchem Id
- 5320607
- Smiles Canonical
- COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)C4=CC=CC=C4
- Molecular Formula
- C18H12O4
- Molecular Weight
- 292.2900
- Inchikey
- QNWOJWLIFBMWKQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H12O4/c1-20-18-12-7-8-21-15(12)10-16-17(18)13(19)9-14(22-16)11-5-3-2-4-6-11/h2-10H,1H3
- Isomeric Smiles
- COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)C4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 4.2148
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5550
- Polar Surface Area
- 48.6700
- Molecular Volume
- 214.7100
- Alogp
- 3.4230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pinnatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pinnatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinnatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pinnatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1232-43-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1232-43-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-7-phenyl-5H-furo[3,2-g][1]benzopyran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-7-phenyl-5H-furo[3,2-g][1]benzopyran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-7-phenyl-6,7-dihydrofuro[3,2-g]chromen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-7-phenyl-6,7-dihydrofuro[3,2-g]chromen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-7-phenyl-5H-furo[3,2-g]chromen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-7-phenyl-5H-furo[3,2-g]chromen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-7-phenylfuro(3,2-g)chromen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-7-phenylfuro[3,2-g]chromen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL395770
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL395770
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21828759
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21828759
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 ;Poplar-leaf Argyreia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1232-43-54-Methoxy-7-phenyl-5H-furo[3,2-g][1]benzopyran-5-one4-Methoxy-7-phenyl-6,7-dihydrofuro[3,2-g]chromen-5-one4-methoxy-7-phenyl-5H-furo[3,2-g]chromen-5-one4-methoxy-7-phenylfuro(3,2-g)chromen-5-one4-methoxy-7-phenylfuro[3,2-g]chromen-5-oneCHEMBL395770SCHEMBL21828759水流豆SHUI LIU DOUPoongaoil Pongamia ;Poplar-leaf Argyreia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039988
Npass
NPC148423
Tcmid
17384
Pub Chem
5320607
Tcmbank
TCMBANKIN032606TCMBANKIN056970
Etcm Ingredient
Pinnatin
Itcmdb Generated
ITX-INGREDIENT-8E5E433AA5FBITX-INGREDIENT-40EA9E2DFD46
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91397
Jx
1.83952
Jy
1.9264
Bic
0.76306
Cic
0.54545
Phi
2.92327
Sic
0.87768
Log D
3.423
Sc 0
22
Sc 1
25
Sc 2
36
Alog P
3.423
Chi 0
15.1041
Chi 1
10.7752
Chi 2
9.60693
In Ch I
InChI=1S/C18H12O4/c1-20-18-12-7-8-21-15(12)10-16-17(18)13(19)9-14(22-16)11-5-3-2-4-6-11/h2-10H,1H3
Mol Wt
292.29
Pmi X
115.552
Energy
58.79
Sc 3 C
8
Sc 3 P
52
Smiles
COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)C4=CC=CC=C4
Zagreb
122
Chi 3 C
1.28564
Chi 3 P
8.63702
Chi V 0
11.8291
Chi V 1
6.85196
Chi V 2
4.95629
Kappa 1
15.5232
Kappa 2
6.48148
Kappa 3
2.81065
Mol Log P
4.214800000000003
Sc 3 Ch
0
Alog P Mr
82.35
Chi 3 Ch
0
Dipole X
3.28467
Dipole Y
1.87404
Dipole Z
0.00093
Iac Mean
1.37928
In Ch Ikey
QNWOJWLIFBMWKQ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
水流豆
Admet Bbb
0.149
Chi V 3 C
0.50473
Chi V 3 P
3.66638
Es Sum D O
12.547
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
0
Iac Total
46.8955
Jurs Rasa
0.82738
Jurs Rncg
0.22025
Jurs Rncs
1.93516
Jurs Rpcg
0.23782
Jurs Rpcs
1.89557
Jurs Rpsa
0.17261
Jurs Sasa
456.848
Jurs Tasa
377.989
Jurs Tpsa
78.8596
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
82.3688
Shadow Xz
40.4385
Shadow Yz
22.4374
Shadow Nu
4.19346
Tcm Name2
SHUI LIU DOU
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/6903.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.78168
Es Sum Aa N
0
Es Sum Aa O
5.411
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
11.314
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0065
Kappa 2 Am
4.94462
Kappa 3 Am
2.00991
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
14.566
Es Sum Aa Nh
0
Es Sum Aaa C
1.382
Es Sum Aas C
2.205
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.492
Es Sum Dss C
0.38
Es Sum S Ch3
1.533
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-52.0502
Jurs Dpsa 3
43.5214
Jurs Fnsa 1
0.55696
Jurs Fnsa 2
-0.87934
Jurs Fnsa 3
-0.07391
Jurs Fpsa 1
0.44303
Jurs Fpsa 2
0.36012
Jurs Fpsa 3
0.02135
Jurs Pnsa 1
254.449
Jurs Pnsa 2
-401.723
Jurs Pnsa 3
-33.7656
Jurs Ppsa 1
202.399
Jurs Ppsa 3
9.75576
Jurs Wnsa 1
116.245
Jurs Wnsa 2
-183.527
Jurs Wnsa 3
-15.4258
Jurs Wpsa 1
92.4656
Jurs Wpsa 3
4.4569
Num Pi Bonds
0
Tcm Name En
Poongaoil Pongamia ;Poplar-leaf Argyreia*
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
3.423
Admet Ext Ppb
4.2089
Drug Likeness
0.555
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
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
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
21
Organic Count
22
Rad Of Gyration
3.62314
Shadow Xyfrac
0.69014
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.78835
Strain Energy
35.63
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
292.074
Molecular Sasa
474.681
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2651
Shadow Ylength
8.36656
Shadow Zlength
3.40174
Admet Bbb Level
1
Isomeric Smiles
COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)C4=CC=CC=C4
Molecular Savol
424.514
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.51211
Admet Solubility
-5.136
Canonical Smiles
COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)C4=CC=CC=C4
Herb Alias Names
4-methoxy-7-phenylfuro[3,2-g]chromen-5-one1232-43-54-Methoxy-7-phenyl-5H-furo[3,2-g][1]benzopyran-5-one4-Methoxy-7-phenyl-6,7-dihydrofuro[3,2-g]chromen-5-one4-methoxy-7-phenylfuro(3,2-g)chromen-5-one4-Methoxy-7-phenyl-6,7-dihydrofuro(3,2-g)chromen-5-one4-methoxy-7-phenyl-5H-furo[3,2-g]chromen-5-oneCHEMBL395770SCHEMBL21828759
Minimized Energy
23.16
Molecular Weight
292.070
Molecular Volume
214.71
Molecular Weight
292.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H12O4
Molecular Formula
C18H12O4
Molecular Formula
C18H12O4
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
72.2907
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.687
Admet Ext Hepatotoxic
0.718998
Admet Unknown Alog P98
0
Molecular Surface Area
276.85
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
0.152
Admet Ext Ppb Applicability#Md
11.2557
Fda Maximum Daily Dose (Fdamdd)
0.487
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.6814
Admet Ext Ppb Applicability#Mdpvalue
0.357232
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
11.499
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001126
Quantitative Estimate Of Drug Likeness（Qed）
0.555