Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20881
- Core Entity Id
- 26391
- Source Entity Count
- 1
- Preferred Name
- (+)-gynunone
- Name En
- Pubchem Id
- 10561655
- Smiles Canonical
- CC1COC2C1OC3=CC(=C(C=C23)C(=O)C)O
- Molecular Formula
- C13H14O4
- Molecular Weight
- 234.2510
- Inchikey
- CVBFRNFTZXHUAN-AJJMPYILSA-N
- Inchi
- InChI=1S/C13H14O4/c1-6-5-16-13-9-3-8(7(2)14)10(15)4-11(9)17-12(6)13/h3-4,6,12-13,15H,5H2,1-2H3/t6-,12-,13-/m1/s1
- Isomeric Smiles
- C[C@@H]1CO[C@H]2[C@@H]1OC3=CC(=C(C=C23)C(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0632
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7560
- Polar Surface Area
- 55.7600
- Molecular Volume
- 187.2700
- Alogp
- 1.3210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-gynunone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-gynunone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-gynunone
Role
preferred
Source
TCMBank
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
Elliptic Gynura*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
椭圆三七草TUO YUAN SAN QI CAOElliptic Gynura*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028600
Npass
NPC272233
Tcmid
9121
Pub Chem
10561655
Tcmbank
TCMBANKIN004116TCMBANKIN053158
Itcmdb Generated
ITX-INGREDIENT-15A09242B04F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
2.00394
Jy
2.10361
Bic
0.82557
Cic
0.35294
Phi
2.32737
Sic
0.91365
Log D
1.317
Sc 0
17
Sc 1
19
Sc 2
29
Alog P
1.321
Chi 0
12.1543
Chi 1
8.07538
Chi 2
7.89853
In Ch I
InChI=1S/C13H14O4/c1-6-5-16-13-9-3-8(7(2)14)10(15)4-11(9)17-12(6)13/h3-4,6,12-13,15H,5H2,1-2H3/t6-,12-,13-/m1/s1
Mol Wt
234.2509999999999
Pmi X
61.998
Energy
62.35
Sc 3 C
8
Sc 3 P
41
Smiles
CC1COC2C1OC3=CC(=C(C=C23)C(=O)C)O
Zagreb
96
Chi 3 C
1.51573
Chi 3 P
6.77261
Chi V 0
9.76581
Chi V 1
5.73757
Chi V 2
4.77705
Kappa 1
12.0554
Kappa 2
4.28061
Kappa 3
1.86555
Mol Log P
2.0632
Sc 3 Ch
0
Alog P Mr
60.869
Chi 3 Ch
0
Dipole X
0.07638
Dipole Y
-0.90558
Dipole Z
1.74895
Iac Mean
1.42488
In Ch Ikey
CVBFRNFTZXHUAN-AJJMPYILSA-N
Is Chiral
0
Tcm Name
椭圆三七草
Admet Bbb
-0.632
Chi V 3 C
0.76335
Chi V 3 P
3.47489
Es Sum D O
11.38
Es Sum T N
0
E Adj Equ
229.559
E Adj Mag
339.763
Hba Count
3
Hbd Count
1
Iac Total
44.1714
Jurs Rasa
0.70045
Jurs Rncg
0.25311
Jurs Rncs
5.69522
Jurs Rpcg
0.24304
Jurs Rpcs
2.05453
Jurs Rpsa
0.29954
Jurs Sasa
392.745
Jurs Tasa
275.098
Jurs Tpsa
117.646
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
60.5263
Shadow Xz
45.7353
Shadow Yz
25.0485
Shadow Nu
2.47684
Tcm Name2
TUO YUAN SAN QI CAO
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3613.mol2
Reference
763
Chi V 3 Ch
0
Dipole Mag
1.97097
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
9.732
Es Sum Ss O
11.434
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8948
Kappa 2 Am
3.63158
Kappa 3 Am
1.52282
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.204
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.816
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.153
Es Sum S Ch3
3.509
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-177.787
Jurs Dpsa 3
51.8964
Jurs Fnsa 1
0.72633
Jurs Fnsa 2
-1.06253
Jurs Fnsa 3
-0.11196
Jurs Fpsa 1
0.27366
Jurs Fpsa 2
0.18234
Jurs Fpsa 3
0.02017
Jurs Pnsa 1
285.266
Jurs Pnsa 2
-417.3
Jurs Pnsa 3
-43.9717
Jurs Ppsa 1
107.479
Jurs Ppsa 3
7.92474
Jurs Wnsa 1
112.037
Jurs Wnsa 2
-163.892
Jurs Wnsa 3
-17.2697
Jurs Wpsa 1
42.2119
Jurs Wpsa 3
3.1124
Num Pi Bonds
0
Tcm Name En
Elliptic Gynura*
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
0.671
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.236
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
1.321
Admet Ext Ppb
-2.59217
Drug Likeness
0.756
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
1
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
14
Organic Count
17
Rad Of Gyration
2.71432
Shadow Xyfrac
0.63866
Shadow Xzfrac
0.67236
Shadow Yzfrac
0.65465
Strain Energy
27.64
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
234.089
Molecular Sasa
391.575
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9799
Shadow Ylength
7.30121
Shadow Zlength
5.24051
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]1CO[C@H]2[C@@H]1OC3=CC(=C(C=C23)C(=O)C)O
Molecular Savol
343.705
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.49525
Admet Solubility
-2.467
Canonical Smiles
CC1COC2C1OC3=CC(=C(C=C23)C(=O)C)O
Minimized Energy
34.71
Molecular Volume
187.27
Molecular Weight
234.25 g/mol
Num Macro Chains
0
Molecular Formula
C13H14O4
Molecular Formula
C13H14O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
19
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
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.87
Admet Ext Hepatotoxic
-2.08881
Admet Unknown Alog P98
0
Molecular Surface Area
224.75
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.232
Admet Ext Ppb Applicability#Md
12.4592
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.817
Admet Ext Ppb Applicability#Mdpvalue
0.030001
Molecular Fractional Polar Surface Area
0.248
Admet Ext Hepatotoxic Applicability#Md
12.3898
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000031