Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51139
- Core Entity Id
- 94150
- Source Entity Count
- 1
- Preferred Name
- Resveratrol
- Name En
- Pubchem Id
- 445154
- Smiles Canonical
- C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
- Molecular Formula
- C14H12O3
- Molecular Weight
- 228.2430
- Inchikey
- LUKBXSAWLPMMSZ-OWOJBTEDSA-N
- Inchi
- InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
- Isomeric Smiles
- Cas Id
- Ob Score
- 19.0730
- Mol Logp
- 3.0900
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 60.6900
- Molecular Volume
- 174.2400
- Alogp
- 3.0900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Resveratrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Resveratrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Resveratrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乌苏里藜芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU SU LI LI LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ussuri Falsehellebore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
乌苏里藜芦WU SU LI LI LUUssuri Falsehellebore
Cross References
Trusted external identifiers retained for this final record.
Tcmid
24437
Tcmbank
TCMBANKIN037075
Etcm Ingredient
Resveratrol
Itcmdb Generated
ITX-INGREDIENT-03F561112767ITX-INGREDIENT-458BF188B2D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.54248
Jx
2.18607
Jy
2.23439
Bic
0.54749
Cic
1.54498
Phi
3.34592
Sic
0.62201
Log D
3.017
Sc 0
17
Sc 1
18
Sc 2
24
Alog P
3.09
Chi 0
12.2507
Chi 1
8.13103
Chi 2
7.48672
Pmi X
55.2116
Energy
26.39
Sc 3 C
5
Sc 3 P
27
Zagreb
84
37 Flag
37
Chi 3 C
1.27427
Chi 3 P
5.39473
Chi V 0
9.03779
Chi V 1
5.13492
Chi V 2
3.70761
C Count
14
Kappa 1
13.4321
Kappa 2
6.25
Kappa 3
4.30178
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.595
Chi 3 Ch
0
Dipole X
0.73173
Dipole Y
0.8847
Dipole Z
5e-05
Iac Mean
1.37255
Is Chiral
0
Ob Score
19.07304353
Suppress
1
Tcm Name
乌苏里藜芦
Admet Bbb
-0.187
Chi V 3 C
0.41605
Chi V 3 P
2.28618
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
0
Hbd Count
3
Iac Total
39.804
Jurs Rasa
0.62834
Jurs Rncg
0.24791
Jurs Rncs
12.8564
Jurs Rpcg
0.33809
Jurs Rpcs
2.61306
Jurs Rpsa
0.37165
Jurs Sasa
420.905
Jurs Tasa
264.471
Jurs Tpsa
156.433
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.102
Shadow Xz
39.3948
Shadow Yz
20.5703
Shadow Nu
4.13086
Tcm Name2
WU SU LI LI LU
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2007_3d_all/18643.mol2
Reference
193, 438, 552, 609, 658,1521, 2233, 2234, 3090, 3452, 3869, 3950, 4186, 4415, 4416, 4456, 4514, 5030,5038, 5094, 5501, 5507, 5508
Chi V 3 Ch
0
Dipole Mag
1.1481
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
27.725
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.5426
Kappa 2 Am
4.92788
Kappa 3 Am
3.25625
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
11.118
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.893
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.596
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
-375.498
Jurs Dpsa 3
66.4485
Jurs Fnsa 1
0.94606
Jurs Fnsa 2
-1.3772
Jurs Fnsa 3
-0.15391
Jurs Fpsa 1
0.05393
Jurs Fpsa 2
0.01188
Jurs Fpsa 3
0.00396
Jurs Pnsa 1
398.201
Jurs Pnsa 2
-579.668
Jurs Pnsa 3
-64.781
Jurs Ppsa 1
22.7035
Jurs Ppsa 3
1.66755
Jurs Wnsa 1
167.605
Jurs Wnsa 2
-243.985
Jurs Wnsa 3
-27.2666
Jurs Wpsa 1
9.55599
Jurs Wpsa 3
0.70188
Num Pi Bonds
0
Tcm Name En
Ussuri Falsehellebore
Admet Psa 2 D
62.446
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
3
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
3
Num H Donors
3
Admet Alog P98
3.09
Admet Ext Ppb
-1.54635
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
17
Rad Of Gyration
3.38864
Shadow Xyfrac
0.62112
Shadow Xzfrac
0.82472
Shadow Yzfrac
0.775
Strain Energy
28.56
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
228.079
Molecular Sasa
418.274
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0471
Shadow Ylength
7.80538
Shadow Zlength
3.40051
Admet Bbb Level
2
Molecular Savol
372.69
Molecule Weight
228.26
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.06955
Admet Solubility
-2.56
Minimized Energy
-2.17
Molecular Weight
228.080
Molecular Volume
174.24
Molecular Weight
228.243
Molecule Formula
C14H12O3
Num Macro Chains
0
Molecular Formula
C14H12O3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
323.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.226
Admet Ext Hepatotoxic
-3.01787
Admet Unknown Alog P98
0
Molecular Surface Area
229.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.294
Admet Ext Ppb Applicability#Md
10.6928
Fda Maximum Daily Dose (Fdamdd)
0.549
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.62319
Admet Ext Ppb Applicability#Mdpvalue
0.64503
Molecular Fractional Polar Surface Area
0.264
Admet Ext Hepatotoxic Applicability#Md
7.76554
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.195481
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.936755
Quantitative Estimate Of Drug Likeness（Qed）
0.692