Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 55676
- Core Entity Id
- 98687
- Source Entity Count
- 1
- Preferred Name
- E-Piceatannol
- Name En
- Pubchem Id
- 667639
- Smiles Canonical
- Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.2430
- Inchikey
- CDRPUGZCRXZLFL-OWOJBTEDSA-N
- Inchi
- InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/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
- 181.4400
- Alogp
- 2.8480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
E-Piceatannol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黑檀(乌木)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericopsis angolensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黑檀(乌木)Pericopsis angolensis
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN053902
Itcmdb Generated
ITX-INGREDIENT-435A0A3564A6
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
2.21738
Jy
2.28055
Bic
0.57983
Cic
1.44444
Phi
3.54675
Sic
0.6536
Log D
2.772
Sc 0
18
Sc 1
19
Sc 2
26
Alog P
2.848
Chi 0
13.121
Chi 1
8.54171
Chi 2
7.99447
Pmi X
65.4997
Energy
26.58
Sc 3 C
6
Sc 3 P
30
Smiles
c1(O[H])c([H])c(\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])c([H])c(O[H])c1[H]
Zagreb
90
Chi 3 C
1.457
Chi 3 P
5.96608
Chi V 0
9.40765
Chi V 1
5.27519
Chi V 2
3.86422
Kappa 1
14.41
Kappa 2
6.43787
Kappa 3
4.26666
Sc 3 Ch
0
Alog P Mr
68.289
Chi 3 Ch
0
Dipole X
-0.53739
Dipole Y
-1.09411
Dipole Z
-0.00008
Iac Mean
1.42947
Is Chiral
0
Tcm Name
黑檀(乌木)
Admet Bbb
-0.591
Chi V 3 C
0.47062
Chi V 3 P
2.39256
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
0.54091
Jurs Rncg
0.20688
Jurs Rncs
10.7288
Jurs Rpcg
0.28925
Jurs Rpcs
2.09587
Jurs Rpsa
0.45908
Jurs Sasa
431.776
Jurs Tasa
233.556
Jurs Tpsa
198.22
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
71.0964
Shadow Xz
39.4801
Shadow Yz
20.4004
Shadow Nu
4.14846
Tcm Name2
Pericopsis angolensis
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/6841.mol2
Reference
609, 900, 1521, 2834, 2969, 4064, 4514
Chi V 3 Ch
0
Dipole Mag
1.21894
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
37.092
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
8.66
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.887
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.359
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
-371.878
Jurs Dpsa 3
80.066
Jurs Fnsa 1
0.93063
Jurs Fnsa 2
-1.62288
Jurs Fnsa 3
-0.17933
Jurs Fpsa 1
0.06936
Jurs Fpsa 2
0.02442
Jurs Fpsa 3
0.0061
Jurs Pnsa 1
401.827
Jurs Pnsa 2
-700.717
Jurs Pnsa 3
-77.4297
Jurs Ppsa 1
29.9492
Jurs Ppsa 3
2.63629
Jurs Wnsa 1
173.499
Jurs Wnsa 2
-302.553
Jurs Wnsa 3
-33.4323
Jurs Wpsa 1
12.9314
Jurs Wpsa 3
1.13829
Num Pi Bonds
0
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
-4.0257
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
3.47206
Shadow Xyfrac
0.6486
Shadow Xzfrac
0.82316
Shadow Yzfrac
0.77207
Strain Energy
28.88
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
14.1056
Shadow Ylength
7.77094
Shadow Zlength
3.40018
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
-2.44984
Admet Solubility
-2.286
Minimized Energy
-2.3
Molecular Volume
181.44
Molecular Weight
244.243
Num Macro Chains
0
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
-2.701
Admet Ext Hepatotoxic
-3.13577
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
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.48865
Admet Ext Ppb Applicability#Mdpvalue
0.61045
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