Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 7Target: 12Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21810
- Core Entity Id
- 27428
- Source Entity Count
- 1
- Preferred Name
- Cudranin
- Name En
- Pubchem Id
- 5281717
- Smiles Canonical
- C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.2460
- Inchikey
- PDHAOJSHSJQANO-OWOJBTEDSA-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
- C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O
- Cas Id
- 1030538
- Ob Score
- 109.2949
- Mol Logp
- 2.6794
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6120
- Polar Surface Area
- 80.9200
- Molecular Volume
- 184.8700
- Alogp
- 2.8480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cudranin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cudranin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cudranin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cudranin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxyresveratrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxyresveratrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hydroxyresveratrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
达达赫面包果;桑枝; 味精百合;拉口沙面包果;毛叶藜芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA DA HE MIAN BAO GUO;Cudrania sp.;SANG ZHI;WEI JING BAI HE;SANG YE;SANG CHENG;LA KOU SHA MIAN BAO GUO;MAO YE LI LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dadah Artocarpus*;White Mulberry Branch;Schoenocoulon officinale;Schoenocoulon officinale;White Mulberry Leaf;Osage Orange;Lakoocha Artocarpus*;Largeflower Falsehellebore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-4-(3,5-Dihydroxystyryl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-(3,5-Dihydroxystyryl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenediol, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3',4,5'-tetrahydroxystilbene
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,3',5'-Tetrahydroxystilbene
Role
alias
Source
TCMBank
Preferred
No
Name
29700-22-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
29700-22-9
Role
alias
Source
TCMBank
Preferred
No
Name
29700-22-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[2-(3,5-dihydroxyphenyl)vinyl]resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
4721-07-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4721-07-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4721-07-7
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001063
Role
alias
Source
TCMBank
Preferred
No
Name
C10273
Role
alias
Source
TCMBank
Preferred
No
Name
Cudranin
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxyresveratrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxyresveratrol
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001057
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 315550
Role
alias
Source
TCMBank
Preferred
No
Name
Oxyresveratrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyresveratrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Puag-haad
Role
alias
Source
TCMBank
Preferred
No
Name
TETRAHYDROXYSTILBENE
Role
alias
Source
TCMBank
Preferred
No
Name
Tetrahydroxystilbene
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydroxystilbene
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxyresveratrol
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2,3',4,5'-tetrahydroxystilbene
Role
alias
Source
TCMBank
Preferred
No
Name
trans-oxyresveratrol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-oxyresveratrol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Hydroxyresveratrol达达赫面包果;桑枝; 味精百合;拉口沙面包果;毛叶藜芦DA DA HE MIAN BAO GUO;Cudrania sp.;SANG ZHI;WEI JING BAI HE;SANG YE;SANG CHENG;LA KOU SHA MIAN BAO GUO;MAO YE LI LUDadah Artocarpus*;White Mulberry Branch;Schoenocoulon officinale;Schoenocoulon officinale;White Mulberry Leaf;Osage Orange;Lakoocha Artocarpus*;Largeflower Falsehellebore(E)-4-(3,5-Dihydroxystyryl)benzene-1,3-diol1,3-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-1,3-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-, (E)-1,3-Benzenediol, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3',4,5'-tetrahydroxystilbene2,4,3',5'-Tetrahydroxystilbene29700-22-94-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]resorcinol4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol4-[2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol4-[2-(3,5-dihydroxyphenyl)vinyl]resorcinol4721-07-7ACon1_001063C10273MEGxp0_001057NSC 315550OxyresveratrolPuag-haadTETRAHYDROXYSTILBENEtrans-2,3',4,5'-tetrahydroxystilbenetrans-oxyresveratrol
Cross References
Trusted external identifiers retained for this final record.
Cas
4721-07-7
Hit
C0279
Herb
HBIN021880HBIN029755HBIN038513
Npass
NPC292452
Tcmid
2476325386332074336
Tcmsp
MOL012688
Sym Map
SMIT13424SMIT14816
Tcm Id
1020910210102111021210213102141344013441154901694216943169441694516946169472052623554
Pub Chem
5281717
Tcmbank
TCMBANKIN052014TCMBANKIN058175
Itcmdb Generated
ITX-INGREDIENT-4D24331DC98E
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
2.717
Sc 0
18
Sc 1
19
Sc 2
26
Alog P
2.848
Chi 0
13.121
Chi 1
8.54171
Chi 2
8.01641
In Ch I
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+
Mol Wt
244.246
Pmi X
71.9758
Cas Id
1030538
Energy
26.6
Sc 3 C
6
Sc 3 P
30
Smiles
C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)Oc1(O[H])c([H])c(O[H])c(\C([H])=C([H])\c2c([H])c(O[H])c([H])c(O[H])c2[H])c([H])c1[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
Mol Log P
2.679400000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.289
Chi 3 Ch
0
Dipole X
0.37919
Dipole Y
0.28342
Dipole Z
8e-05
Iac Mean
1.42947
In Ch Ikey
PDHAOJSHSJQANO-OWOJBTEDSA-N
Is Chiral
0
Ob Score
109.2949259109.294926109.295
Suppress
1
Tcm Name
达达赫面包果;桑枝; 味精百合;拉口沙面包果;毛叶藜芦
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
0.53093
Jurs Rncg
0.21192
Jurs Rncs
11.0358
Jurs Rpcg
0.26278
Jurs Rpcs
1.96755
Jurs Rpsa
0.46906
Jurs Sasa
429.891
Jurs Tasa
228.242
Jurs Tpsa
201.649
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
71.1515
Shadow Xz
39.5091
Shadow Yz
20.5058
Shadow Nu
4.14328
Tcm Name2
DA DA HE MIAN BAO GUO;Cudrania sp.;SANG ZHI;WEI JING BAI HE;SANG YE;SANG CHENG;LA KOU SHA MIAN BAO GUO;MAO YE LI LU
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/1749.mol2
Reference
6, 658, 4210, 5038
Chi V 3 Ch
0
Dipole Mag
0.47341
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 Hdonors
4
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
-359.849
Jurs Dpsa 3
80.0623
Jurs Fnsa 1
0.91853
Jurs Fnsa 2
-1.56364
Jurs Fnsa 3
-0.18097
Jurs Fpsa 1
0.08146
Jurs Fpsa 2
0.02514
Jurs Fpsa 3
0.00527
Jurs Pnsa 1
394.87
Jurs Pnsa 2
-672.193
Jurs Pnsa 3
-77.7961
Jurs Ppsa 1
35.0213
Jurs Ppsa 3
2.26623
Jurs Wnsa 1
169.751
Jurs Wnsa 2
-288.97
Jurs Wnsa 3
-33.4439
Jurs Wpsa 1
15.0554
Jurs Wpsa 3
0.97423
Num Pi Bonds
0
Tcm Name En
Dadah Artocarpus*;White Mulberry Branch;Schoenocoulon officinale;Schoenocoulon officinale;White Mulberry Leaf;Osage Orange;Lakoocha Artocarpus*;Largeflower Falsehellebore
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
Drug Likeness
0.612
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
18
Rad Of Gyration
3.36494
Shadow Xyfrac
0.64897
Shadow Xzfrac
0.82472
Shadow Yzfrac
0.77492
Strain Energy
29.01
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
14.0885
Shadow Ylength
7.78203
Shadow Zlength
3.40033
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O
Molecular Savol
381.823
Molecule Weight
244.26
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
Canonical Smiles
C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O
Herb Alias Names
Oxyresveratrol29700-22-9HydroxyresveratrolTetrahydroxystilbene(E)-4-(3,5-Dihydroxystyryl)benzene-1,3-dioltrans-oxyresveratrol4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol4721-07-71,3-Benzenediol, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
Minimized Energy
-2.41
Molecular Volume
184.87
Molecular Weight
244.24 g/mol244.243
Molecule Formula
C14H12O4
Num Macro Chains
0
Molecular Formula
C14H12O4
Molecular Formula
C14H12O4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13424.0
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
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