Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20880
- Core Entity Id
- 26390
- Source Entity Count
- 1
- Preferred Name
- Gynunol
- Name En
- Pubchem Id
- 5317868
- Smiles Canonical
- CC1(C)C[C@@H](O)c2cc(O)ccc2O1
- Molecular Formula
- C11H14O3
- Molecular Weight
- 194.2300
- Inchikey
- QAIKLSOPCIZDKK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O3/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5,9,12-13H,6H2,1-2H3
- Isomeric Smiles
- CC1(CC(C2=C(O1)C=CC(=C2)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9867
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6640
- Polar Surface Area
- 49.6900
- Molecular Volume
- 166.0100
- Alogp
- 1.4590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gynunol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gynunol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gynunol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
椭圆三七草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUO YUAN SAN QI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EIIiptic Gynura*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,2-dimethyl-3,4-dihydrochromene-4,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-dimethyl-3,4-dihydrochromene-4,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7608955
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7608955
Role
alias
Source
HERB_v2
Preferred
No
Name
gynurenol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
椭圆三七草TUO YUAN SAN QI CAOEIIiptic Gynura*2,2-dimethyl-3,4-dihydrochromene-4,6-diolSCHEMBL7608955gynurenol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028599HBIN028603
Npass
NPC167936
Tcmid
394099120
Pub Chem
5317868
Tcmbank
TCMBANKIN056024TCMBANKIN059562
Itcmdb Generated
ITX-INGREDIENT-9C97ECEA40A5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32486
Jx
2.37371
Jy
2.4752
Bic
0.79734
Cic
0.48249
Phi
2.1034
Sic
0.87327
Log D
1.455
Sc 0
14
Sc 1
15
Sc 2
23
Alog P
1.459
Chi 0
10.3449
Chi 1
6.47796
Chi 2
6.8919
In Ch I
InChI=1S/C11H14O3/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5,9,12-13H,6H2,1-2H3
Mol Wt
194.23
Pmi X
54.9594
Energy
20.15
Sc 3 C
8
Sc 3 P
27
Smiles
c1(O[H])c([H])c([C@]([H])(O[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O2)c2c([H])c1[H]
Zagreb
76
Chi 3 C
2.03423
Chi 3 P
4.73052
Chi V 0
8.31918
Chi V 1
4.67856
Chi V 2
4.3038
Kappa 1
10.5155
Kappa 2
3.53875
Kappa 3
2.17283
Mol Log P
1.9867
Sc 3 Ch
0
Alog P Mr
52.653
Chi 3 Ch
0
Dipole X
-2.24018
Dipole Y
0.31813
Dipole Z
0.2372
Iac Mean
1.37479
In Ch Ikey
QAIKLSOPCIZDKK-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
椭圆三七草
Admet Bbb
-0.503
Chi V 3 C
1.15443
Chi V 3 P
2.42355
Es Sum D O
0
Es Sum T N
0
E Adj Equ
164.414
E Adj Mag
254.084
Hba Count
1
Hbd Count
2
Iac Total
38.4943
Jurs Rasa
0.69989
Jurs Rncg
0.31265
Jurs Rncs
13.266
Jurs Rpcg
0.25556
Jurs Rpcs
2.28382
Jurs Rpsa
0.3001
Jurs Sasa
350.608
Jurs Tasa
245.391
Jurs Tpsa
105.218
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
50.5159
Shadow Xz
38.1244
Shadow Yz
28.0736
Shadow Nu
1.90838
Tcm Name2
TUO YUAN SAN QI CAO
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/3612.mol2
Reference
763
Chi V 3 Ch
0
Dipole Mag
2.27504
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
19.099
Es Sum Ss O
5.673
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.64725
Kappa 2 Am
3.05243
Kappa 3 Am
1.82678
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.802
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.488
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
Es Sum S Ch3
3.873
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-249.167
Jurs Dpsa 3
47.1078
Jurs Fnsa 1
0.85533
Jurs Fnsa 2
-1.06186
Jurs Fnsa 3
-0.12876
Jurs Fpsa 1
0.14466
Jurs Fpsa 2
0.04776
Jurs Fpsa 3
0.0056
Jurs Pnsa 1
299.888
Jurs Pnsa 2
-372.294
Jurs Pnsa 3
-45.1428
Jurs Ppsa 1
50.7205
Jurs Ppsa 3
1.96508
Jurs Wnsa 1
105.143
Jurs Wnsa 2
-130.529
Jurs Wnsa 3
-15.8274
Jurs Wpsa 1
17.783
Jurs Wpsa 3
0.68897
Num Pi Bonds
0
Tcm Name En
EIIiptic Gynura*
Admet Psa 2 D
50.561
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.545
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.555
Es Sum Sss Nh
0
Es Sum Ssss C
-0.344
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
1.459
Admet Ext Ppb
-5.55237
Drug Likeness
0.664
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
1.96766
Shadow Xyfrac
0.595
Shadow Xzfrac
0.6163
Shadow Yzfrac
0.63103
Strain Energy
18.65
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
194.094
Molecular Sasa
356.796
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8652
Shadow Ylength
7.814
Shadow Zlength
5.6934
Admet Bbb Level
2
Isomeric Smiles
CC1(CC(C2=C(O1)C=CC(=C2)O)O)C
Molecular Savol
311.279
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.28911
Admet Solubility
-1.755
Canonical Smiles
CC1(CC(C2=C(O1)C=CC(=C2)O)O)C
Herb Alias Names
2,2-dimethyl-3,4-dihydrochromene-4,6-diolSCHEMBL7608955
Minimized Energy
1.5
Molecular Volume
166.01
Molecular Weight
194.227
Num Macro Chains
0
Molecular Formula
C11H14O3
Molecular Formula
C11H14O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.806
Admet Ext Hepatotoxic
-1.38009
Admet Unknown Alog P98
0
Molecular Surface Area
206.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.262
Admet Ext Ppb Applicability#Md
9.90689
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7615
Admet Ext Ppb Applicability#Mdpvalue
0.924605
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
10.5093
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000533
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02619