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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30374
- Core Entity Id
- 36947
- Source Entity Count
- 1
- Preferred Name
- Polygonolide
- Name En
- Pubchem Id
- 5281570
- Smiles Canonical
- CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C
- Molecular Formula
- C12H12O4
- Molecular Weight
- 220.2240
- Inchikey
- ISJYICQTJIFNAX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3
- Isomeric Smiles
- CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 2.1240
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7990
- Polar Surface Area
- 55.7600
- Molecular Volume
- 170.4700
- Alogp
- 2.0750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polygonolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polygonolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polygonolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
polygonolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
100560-66-5
Role
alias
Source
HERB_v2
Preferred
No
Name
100560-66-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-6-methoxy-3,4-dimethylisochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-6-methoxy-3,4-dimethylisochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQYNA
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYNA
Role
alias
Source
itcmdb_public
Preferred
No
Name
BS-1215
Role
alias
Source
itcmdb_public
Preferred
No
Name
BS-1215
Role
alias
Source
HERB_v2
Preferred
No
Name
C09963
Role
alias
Source
HERB_v2
Preferred
No
Name
C09963
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8306
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8306
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00415135
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00415135
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108043
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108043
Role
alias
Source
itcmdb_public
Preferred
No
Name
水蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red-knees
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
100560-66-58-hydroxy-6-methoxy-3,4-dimethylisochromen-1-oneAC1NQYNABS-1215C09963CHEBI:8306DTXSID00415135Q27108043水蓼SHUI LIAORed-knees
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040438
Npass
NPC276135
Tcmid
17634
Pub Chem
5281570
Tcmbank
TCMBANKIN000720TCMBANKIN056989
Etcm Ingredient
Polygonolide
Itcmdb Generated
ITX-INGREDIENT-A16F7DF4B3CDITX-INGREDIENT-3A07B0DF63A7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57781
Jx
2.63116
Jy
2.76676
Bic
0.8023
Cic
0.42218
Phi
2.63208
Sic
0.89445
Log D
2.075
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
2.075
Chi 0
11.8699
Chi 1
7.54091
Chi 2
7.01355
In Ch I
InChI=1S/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3
Mol Wt
220.224
Pmi X
87.2872
Energy
18.44
Sc 3 C
7
Sc 3 P
34
Smiles
CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C
Zagreb
84
Chi 3 C
1.35087
Chi 3 P
6.01297
Chi V 0
9.32665
Chi V 1
4.85305
Chi V 2
3.63979
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.20415
Mol Log P
2.12404
Sc 3 Ch
0
Alog P Mr
59.246
Chi 3 Ch
0
Dipole X
-2.20419
Dipole Y
-0.49063
Dipole Z
0.00039
Iac Mean
1.44881
In Ch Ikey
ISJYICQTJIFNAX-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
水蓼
Admet Bbb
-0.398
Chi V 3 C
0.53598
Chi V 3 P
2.70876
Es Sum D O
11.604
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
3
Hbd Count
1
Iac Total
40.5668
Jurs Rasa
0.66073
Jurs Rncg
0.26783
Jurs Rncs
10.5606
Jurs Rpcg
0.45768
Jurs Rpcs
4.42167
Jurs Rpsa
0.33926
Jurs Sasa
376.508
Jurs Tasa
248.772
Jurs Tpsa
127.736
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.9405
Shadow Xz
33.1109
Shadow Yz
24.2781
Shadow Nu
3.49123
Tcm Name2
SHUI LIAO
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/6973.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.25812
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
9.739
Es Sum Ss O
10.064
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0092
Kappa 2 Am
3.82529
Kappa 3 Am
1.70433
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.113
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.249
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.84
Es Sum S Ch3
5.055
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-177.491
Jurs Dpsa 3
48.1761
Jurs Fnsa 1
0.7357
Jurs Fnsa 2
-0.98873
Jurs Fnsa 3
-0.10765
Jurs Fpsa 1
0.26429
Jurs Fpsa 2
0.17366
Jurs Fpsa 3
0.02031
Jurs Pnsa 1
276.999
Jurs Pnsa 2
-372.261
Jurs Pnsa 3
-40.529
Jurs Ppsa 1
99.5088
Jurs Ppsa 3
7.64711
Jurs Wnsa 1
104.292
Jurs Wnsa 2
-140.159
Jurs Wnsa 3
-15.2595
Jurs Wpsa 1
37.4659
Jurs Wpsa 3
2.8792
Num Pi Bonds
0
Tcm Name En
Red-knees
Admet Psa 2 D
55.976
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
1
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
1
Admet Alog P98
2.075
Admet Ext Ppb
-1.4128
Drug Likeness
0.799
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.15194
Shadow Xyfrac
0.59222
Shadow Xzfrac
0.82037
Shadow Yzfrac
0.79753
Strain Energy
19.81
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
220.074
Molecular Sasa
388.447
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8705
Shadow Ylength
8.95314
Shadow Zlength
3.40009
Admet Bbb Level
2
Isomeric Smiles
CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C
Molecular Savol
342.095
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.64111
Admet Solubility
-2.895
Canonical Smiles
CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C
Herb Alias Names
100560-66-58-hydroxy-6-methoxy-3,4-dimethylisochromen-1-oneC09963AC1NQYNACHEBI:8306DTXSID00415135BS-12158-hydroxy-6-methoxy-3,4-dimethyl-isochromen-1-oneQ27108043
Minimized Energy
-1.37
Molecular Weight
220.070
Molecular Volume
170.47
Molecular Weight
220.22 g/mol
Num Macro Chains
0
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.973
Admet Ext Hepatotoxic
-0.671176
Admet Unknown Alog P98
0
Molecular Surface Area
229.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.234
Admet Ext Ppb Applicability#Md
11.1371
Fda Maximum Daily Dose (Fdamdd)
0.475
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1414
Admet Ext Ppb Applicability#Mdpvalue
0.416017
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
13.7295
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000217
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.799