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
- 43632
- Core Entity Id
- 86643
- Source Entity Count
- 1
- Preferred Name
- trans-3,5,4'-trihydroxystilbene
- Name En
- Pubchem Id
- 445154
- Smiles Canonical
- Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- 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
- 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
- 175.2700
- Alogp
- 3.0900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
trans-3,5,4'-trihydroxystilbene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-3,5,4'-trihydroxystilbene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Radix et Rhizoma Rhei
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.攻下药(4-4)
Role
level2_name
Source
TCMBank
Preferred
No
Name
offensive purgative medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
虎扙;白蘝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonum cuspidatum;Ampelopsis japonica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27);2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal;heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5);2.清热燥湿药(10-10);3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal;heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大黄Radix et Rhizoma Rhei3.泻下药(13-13)purgative medicinal1.攻下药(4-4)offensive purgative medicinal虎扙;白蘝Polygonum cuspidatum;Ampelopsis japonica4.利水渗湿药(27-27);2.清热药(64-64)dampness-resolving medicinal;heat-clearing medicinal3.利水退黄药(5-5);2.清热燥湿药(10-10);3.清热解毒药(30-30)water-draining and anti-icteric medicinal;heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN012270TCMBANKIN050592
Etcm Ingredient
trans-3,5,4'-trihydroxystilbene
Itcmdb Generated
ITX-INGREDIENT-07CC0DCF1A13ITX-INGREDIENT-31158AF6D33BITX-INGREDIENT-5CB07697730B
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
55.212
Energy
26.36
Sc 3 C
5
Sc 3 P
27
Smiles
c1(O[H])c([H])c([H])c(\C([H])=C([H])\c2c([H])c(O[H])c([H])c(O[H])c2[H])c([H])c1[H]
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
3.7076
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
Alog P Mr
66.595
Chi 3 Ch
0
Dipole X
-1.13214
Dipole Y
0.19122
Dipole Z
0
Iac Mean
1.37255
Is Chiral
0
Tcm Name
大黄
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
0.62227
Jurs Rncg
0.24791
Jurs Rncs
12.9627
Jurs Rpcg
0.33809
Jurs Rpcs
2.5314
Jurs Rpsa
0.37772
Jurs Sasa
414.142
Jurs Tasa
257.708
Jurs Tpsa
156.433
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.1031
Shadow Xz
39.3911
Shadow Yz
20.568
Shadow Nu
4.13139
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/3.泻下药(13-13)/1.攻下药(4-4)/大黄/structure/trans-3,5,4'-trihydroxystilbene.mol2
Chi V 3 Ch
0
Dipole Mag
1.14816
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
-370.184
Jurs Dpsa 3
66.1443
Jurs Fnsa 1
0.94692
Jurs Fnsa 2
-1.37846
Jurs Fnsa 3
-0.15582
Jurs Fpsa 1
0.05307
Jurs Fpsa 2
0.01169
Jurs Fpsa 3
0.00389
Jurs Pnsa 1
392.163
Jurs Pnsa 2
-570.878
Jurs Pnsa 3
-64.5307
Jurs Ppsa 1
21.9789
Jurs Ppsa 3
1.61358
Jurs Wnsa 1
162.411
Jurs Wnsa 2
-236.424
Jurs Wnsa 3
-26.7249
Jurs Wpsa 1
9.10237
Jurs Wpsa 3
0.66825
Num Pi Bonds
0
Tcm Name En
Radix et Rhizoma Rhei
Level1 Name
3.泻下药(13-13)
Level2 Name
1.攻下药(4-4)
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
3.38849
Shadow Xyfrac
0.62112
Shadow Xzfrac
0.82472
Shadow Yzfrac
0.775
Strain Energy
28.53
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
14.0473
Shadow Ylength
7.80539
Shadow Zlength
3.40013
Level1 Name En
purgative medicinal
Level2 Name En
offensive purgative medicinal
Admet Bbb Level
2
Molecular Savol
372.69
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
175.27
Molecular Weight
228.243
Num Macro Chains
0
Molecular Formula
C14H12O3
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
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