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: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 57806
- Core Entity Id
- 100817
- Source Entity Count
- 1
- Preferred Name
- Oxyresveratrol
- Name En
- Pubchem Id
- 92272165
- Smiles Canonical
- Oc1cc(O)cc(/C=C\c2ccc(O)cc2O)c1
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.2430
- Inchikey
- PDHAOJSHSJQANO-UPHRSURJSA-N
- Inchi
- InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1-
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.8480
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 80.9200
- Molecular Volume
- 180.7600
- Alogp
- 2.8480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxyresveratrol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oxyresveratrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oxyresveratrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxyresveratrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
桑枝;毛叶藜芦;桑橙;桑叶;拉口沙面包果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG ZHI;Cudrania sp;MAO YE LI LU;SANG CHENG;SANG YE;LA KOU SHA MIAN BAO GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Branch;Largeflower Falsehellebore ;Osage Orange ;White Mulberry;Lakoocha Artocarpus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桑枝;毛叶藜芦;桑橙;桑叶;拉口沙面包果SANG ZHI;Cudrania sp;MAO YE LI LU;SANG CHENG;SANG YE;LA KOU SHA MIAN BAO GUOWhite Mulberry Branch;Largeflower Falsehellebore ;Osage Orange ;White Mulberry;Lakoocha Artocarpus*
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT25918
Tcmbank
TCMBANKIN056854
Etcm Ingredient
Oxyresveratrol
Itcmdb Generated
ITX-INGREDIENT-2B08905D3DF8ITX-INGREDIENT-51EB49D8EDFCITX-INGREDIENT-5D2C427530D1
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.79465
Jx
2.24555
Jy
2.31067
Bic
0.59455
Cic
1.37527
Phi
3.54675
Sic
0.67019
Log D
2.759
Sc 0
18
Sc 1
19
Sc 2
26
Type
Blood ingredients
Alog P
2.848
Chi 0
13.121
Chi 1
8.54171
Chi 2
8.01641
Pmi X
90.312
Energy
38.22
Sc 3 C
6
Sc 3 P
30
Smiles
c1([H])c(O[H])c(\C([H])=C([H])/c2c([H])c(O[H])c([H])c(O[H])c2[H])c([H])c([H])c1O[H]
Zagreb
90
Chi 3 C
1.47251
Chi 3 P
5.83099
Chi V 0
9.40765
Chi V 1
5.27519
Chi V 2
3.85919
Kappa 1
14.41
Kappa 2
6.43787
Kappa 3
4.26666
Sc 3 Ch
0
Version
v2
Alog P Mr
68.289
Chi 3 Ch
0
Dipole X
0.04801
Dipole Y
-0.10442
Dipole Z
-0.00009
Iac Mean
1.42947
Is Chiral
0
Suppress
0
Tcm Name
桑枝;毛叶藜芦;桑橙;桑叶;拉口沙面包果
Admet Bbb
-0.591
Chi V 3 C
0.46771
Chi V 3 P
2.39422
Es Sum D O
0
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
0
Hbd Count
4
Iac Total
42.8842
Jurs Rasa
0.52987
Jurs Rncg
0.21194
Jurs Rncs
11.0365
Jurs Rpcg
0.26278
Jurs Rpcs
1.84061
Jurs Rpsa
0.47012
Jurs Sasa
420.265
Jurs Tasa
222.687
Jurs Tpsa
197.577
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
71.2065
Shadow Xz
36.8131
Shadow Yz
22.1935
Shadow Nu
3.88428
Tcm Name2
SANG ZHI;Cudrania sp;MAO YE LI LU;SANG CHENG;SANG YE;LA KOU SHA MIAN BAO GUO
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/6552.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
0.11493
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
37.325
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.4762
Kappa 2 Am
5.11705
Kappa 3 Am
3.25964
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
0
Es Count T N
0
Es Sum Aa Ch
8.443
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.986
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.244
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-349.739
Jurs Dpsa 3
78.5971
Jurs Fnsa 1
0.91609
Jurs Fnsa 2
-1.55948
Jurs Fnsa 3
-0.18164
Jurs Fpsa 1
0.0839
Jurs Fpsa 2
0.0259
Jurs Fpsa 3
0.00538
Jurs Pnsa 1
385.002
Jurs Pnsa 2
-655.394
Jurs Pnsa 3
-76.3328
Jurs Ppsa 1
35.2628
Jurs Ppsa 3
2.26428
Jurs Wnsa 1
161.803
Jurs Wnsa 2
-275.439
Jurs Wnsa 3
-32.08
Jurs Wpsa 1
14.8197
Jurs Wpsa 3
0.95159
Num Pi Bonds
0
Tcm Name En
White Mulberry Branch;Largeflower Falsehellebore ;Osage Orange ;White Mulberry;Lakoocha Artocarpus*
Admet Psa 2 D
83.262
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
4
Es Count Ss O
0
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
4
Admet Alog P98
2.848
Admet Ext Ppb
-3.18647
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
0
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
12
Num Ring Bonds
12
Organic Count
18
Rad Of Gyration
2.87101
Shadow Xyfrac
0.64463
Shadow Xzfrac
0.81923
Shadow Yzfrac
0.78042
Strain Energy
29.48
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
244.074
Molecular Sasa
427.91
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2115
Shadow Ylength
8.36093
Shadow Zlength
3.40126
Admet Bbb Level
3
Molecular Savol
381.823
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.57018
Admet Solubility
-2.28
Minimized Energy
8.74
Molecular Weight
244.070
Molecular Volume
180.76
Molecular Weight
244.243
Num Macro Chains
0
Molecular Formula
C14H12O4
Molecular Formula
C14H12O4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
158.658
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.654
Admet Ext Hepatotoxic
-1.11344
Admet Unknown Alog P98
0
Molecular Surface Area
240.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
80.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.37
Admet Ext Ppb Applicability#Md
10.7618
Fda Maximum Daily Dose (Fdamdd)
0.815
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.48865
Admet Ext Ppb Applicability#Mdpvalue
0.610451
Molecular Fractional Polar Surface Area
0.336
Admet Ext Hepatotoxic Applicability#Md
7.78884
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.230928
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.932661
Quantitative Estimate Of Drug Likeness（Qed）
0.612