ITCMDBv1
IngredientID 31486

Quinquqngulin

C16H14O5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31486
Core Entity Id
38185
Source Entity Count
1
Preferred Name
Quinquqngulin
Name En
Pubchem Id
100260
Smiles Canonical
COc1cc2cc3oc(C)cc(=O)c3c(O)c2c(O)c1C
Molecular Formula
C16H14O5
Molecular Weight
286.2790
Inchikey
PMPFXXWLTIMSFY-UHFFFAOYSA-N
Inchi
InChI=1S/C16H14O5/c1-7-4-10(17)14-12(21-7)6-9-5-11(20-3)8(2)15(18)13(9)16(14)19/h4-6,18-19H,1-3H3
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.7950
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
Polar Surface Area
75.9900
Molecular Volume
216.0800
Alogp
2.7950

Names

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

Name
Quinquqngulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quinquqngulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quinquqngulin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quinquqngulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
五棱决明
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU LENG JUE MING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FiveanguIar Senna*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

五棱决明WU LENG JUE MINGFiveanguIar Senna*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041790
Tcmid
31898
Tcmbank
TCMBANKIN042192
Etcm Ingredient
Quinquqngulin
Itcmdb Generated
ITX-INGREDIENT-4EB385D767BA

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.72565
Jx
2.34218
Jy
2.44842
Bic
0.75559
Cic
0.66666
Phi
3.14661
Sic
0.84821
Log D
2.795
Sc 0
21
Sc 1
23
Sc 2
35
Alog P
2.795
Chi 0
15.309
Chi 1
9.93475
Chi 2
9.4458
Pmi X
120.063
Energy
27.99
Sc 3 C
10
Sc 3 P
50
Smiles
c1(C([H])([H])[H])c(O[H])c(c(O[H])c(C(=O)C([H])=C(C([H])([H])[H])O2)c2c3[H])c3c([H])c1OC([H])([H])[H]
Zagreb
116
Chi 3 C
1.82394
Chi 3 P
8.35465
Chi V 0
11.8512
Chi V 1
6.404
Chi V 2
4.97015
Kappa 1
15.879
Kappa 2
5.89387
Kappa 3
2.592
Sc 3 Ch
0
Alog P Mr
78.524
Chi 3 Ch
0
Dipole X
-3.12981
Dipole Y
4.9684
Dipole Z
0.00013
Iac Mean
1.44606
Is Chiral
0
Tcm Name
五棱决明
Admet Bbb
-0.505
Chi V 3 C
0.73976
Chi V 3 P
3.61509
Es Sum D O
12.057
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
3
Hbd Count
2
Iac Total
50.6123
Jurs Rasa
0.71488
Jurs Rncg
0.20256
Jurs Rncs
6.59812
Jurs Rpcg
0.23995
Jurs Rpcs
1.85458
Jurs Rpsa
0.28511
Jurs Sasa
444.951
Jurs Tasa
318.09
Jurs Tpsa
126.861
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.7911
Shadow Xz
36.8064
Shadow Yz
23.8617
Shadow Nu
3.84371
Tcm Name2
WU LENG JUE MING
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/7239.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.87202
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
20.673
Es Sum Ss O
10.691
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9114
Kappa 2 Am
4.74999
Kappa 3 Am
1.98613
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.297
Es Sum Aa Nh
0
Es Sum Aaa C
0.755
Es Sum Aas C
0.941
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.306
Es Sum Dss C
0.107
Es Sum S Ch3
4.836
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-145.459
Jurs Dpsa 3
54.4329
Jurs Fnsa 1
0.66345
Jurs Fnsa 2
-1.17841
Jurs Fnsa 3
-0.10375
Jurs Fpsa 1
0.33654
Jurs Fpsa 2
0.27059
Jurs Fpsa 3
0.01858
Jurs Pnsa 1
295.205
Jurs Pnsa 2
-524.332
Jurs Pnsa 3
-46.1616
Jurs Ppsa 1
149.746
Jurs Ppsa 3
8.27135
Jurs Wnsa 1
131.352
Jurs Wnsa 2
-233.302
Jurs Wnsa 3
-20.5397
Jurs Wpsa 1
66.6298
Jurs Wpsa 3
3.68034
Num Pi Bonds
0
Tcm Name En
FiveanguIar Senna*
Admet Psa 2 D
76.791
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
2
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
5
Num H Donors
2
Admet Alog P98
2.795
Admet Ext Ppb
-1.01037
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
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
3
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
3.01508
Shadow Xyfrac
0.69421
Shadow Xzfrac
0.82828
Shadow Yzfrac
0.79797
Strain Energy
30.33
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
286.084
Molecular Sasa
455.966
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0692
Shadow Ylength
8.79452
Shadow Zlength
3.40014
Admet Bbb Level
2
Molecular Savol
404.669
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.15025
Admet Solubility
-3.816
Minimized Energy
-2.34
Molecular Weight
286.080
Molecular Volume
216.08
Molecular Weight
286.279
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.804
Admet Ext Hepatotoxic
5.88564
Admet Unknown Alog P98
0
Molecular Surface Area
282.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.277
Admet Ext Ppb Applicability#Md
12.5238
Fda Maximum Daily Dose (Fdamdd)
0.752
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6606
Admet Ext Ppb Applicability#Mdpvalue
0.025006
Molecular Fractional Polar Surface Area
0.268
Admet Ext Hepatotoxic Applicability#Md
11.1774
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003472
Quantitative Estimate Of Drug Likeness（Qed）
0.672