ITCMDBv1
IngredientID 42372

(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside

C23H26O10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42372
Core Entity Id
85383
Source Entity Count
1
Preferred Name
(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside
Name En
Pubchem Id
162887330
Smiles Canonical
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Molecular Formula
C23H26O10
Molecular Weight
462.4470
Inchikey
HLUTZZRCDYPATC-AGXJAXIASA-N
Inchi
InChI=1S/C23H26O10/c24-15-5-1-13(2-6-15)9-10-31-23-22(30)21(29)20(28)18(33-23)12-32-19(27)8-4-14-3-7-16(25)17(26)11-14/h1-8,11,18,20-26,28-30H,9-10,12H2/b8-4+/t18-,20-,21+,22-,23+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.5850
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
9
Drug Likeness
Polar Surface Area
166.1400
Molecular Volume
352.2600
Alogp
1.5850

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4-hydroxyphenyl)-ethyl-6-o-(e)-caffeoyl-beta-d-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN007702
Etcm Ingredient
(4-hydroxyphenyl)-ethyl-6-o-(e)-caffeoyl-beta-d-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-91D3C27AD87AITX-INGREDIENT-F647263B2CCE

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.8391
Jx
1.43237
Jy
1.5285
Bic
0.7075
Cic
1.20528
Phi
8.80483
Sic
0.76106
Log D
1.577
Sc 0
33
Sc 1
35
Sc 2
48
Alog P
1.585
Chi 0
23.9575
Chi 1
15.7401
Chi 2
14.2835
Pmi X
742.685
Energy
54.11
Sc 3 C
11
Sc 3 P
59
Smiles
c1(O[H])c([H])c(\C([H])=C([H])\C(OC([H])([H])[C@@]([H])(O[C@]2([H])OC([H])([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=O)c([H])c([H])c1O[H]
Zagreb
166
37 Flag
37
Chi 3 C
2.36768
Chi 3 P
11.8788
Chi V 0
17.5205
Chi V 1
10.2033
Chi V 2
7.51346
C Count
23
Kappa 1
27.5853
Kappa 2
13.3472
Kappa 3
8.27348
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
114.766
Chi 3 Ch
0
Dipole X
-1.38954
Dipole Y
-8.47367
Dipole Z
-1.44978
Iac Mean
1.4848
Is Chiral
0
Tcm Name
红藤
Chi V 3 C
0.8758
Chi V 3 P
5.07889
Es Sum D O
11.978
Es Sum T N
0
E Adj Equ
485.59
E Adj Mag
632.156
Hba Count
4
Hbd Count
6
Iac Total
87.6033
Jurs Rasa
0.51662
Jurs Rncg
0.09936
Jurs Rncs
4.04561
Jurs Rpcg
0.20868
Jurs Rpcs
1.81447
Jurs Rpsa
0.48337
Jurs Sasa
725.098
Jurs Tasa
374.607
Jurs Tpsa
350.491
Num Atoms
33
Num Bonds
35
Num Rings
3
Shadow Xy
127.096
Shadow Xz
60.8168
Shadow Yz
48.7058
Shadow Nu
3.56456
V Adj Equ
374.836
V Adj Mag
429.05
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
8.70836
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
58.483
Es Sum Ss O
16.053
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.1193
Kappa 2 Am
11.5672
Kappa 3 Am
6.98362
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.487
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.817
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.435
Es Sum Dss C
-0.775
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
-481.157
Jurs Dpsa 3
143.407
Jurs Fnsa 1
0.83178
Jurs Fnsa 2
-3.24369
Jurs Fnsa 3
-0.18087
Jurs Fpsa 1
0.16821
Jurs Fpsa 2
0.23006
Jurs Fpsa 3
0.0169
Jurs Pnsa 1
603.128
Jurs Pnsa 2
-2351.99
Jurs Pnsa 3
-131.146
Jurs Ppsa 1
121.971
Jurs Ppsa 3
12.2609
Jurs Wnsa 1
437.327
Jurs Wnsa 2
-1705.42
Jurs Wnsa 3
-95.0935
Jurs Wpsa 1
88.4408
Jurs Wpsa 3
8.89039
Num Pi Bonds
0
Tcm Name En
Sargentodoxa cuneata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
168.984
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.166
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.982
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
1.585
Admet Ext Ppb
-13.864
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
1
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
26
Num Ring Bonds
18
Organic Count
33
Rad Of Gyration
5.06379
Shadow Xyfrac
0.49186
Shadow Xzfrac
0.71045
Shadow Yzfrac
0.67189
Strain Energy
40.68
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
462.153
Molecular Sasa
674.147
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.4681
Shadow Ylength
14.7925
Shadow Zlength
4.9005
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
593.625
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.59087
Admet Solubility
-2.739
Minimized Energy
13.43
Molecular Weight
462.150
Molecular Volume
352.26
Molecular Weight
462.447
Num Macro Chains
0
Molecular Formula
C23H26O10
Molecular Formula
C23H26O10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
9
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.549
Admet Ext Hepatotoxic
-15.2944
Admet Unknown Alog P98
0
Molecular Surface Area
446.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.407
Admet Ext Ppb Applicability#Md
14.1419
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.3484
Admet Ext Ppb Applicability#Mdpvalue
5.4e-05
Molecular Fractional Polar Surface Area
0.371
Admet Ext Hepatotoxic Applicability#Md
11.9067
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000236
Quantitative Estimate Of Drug Likeness（Qed）
0.184