ITCMDBv1
IngredientID 377

2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-acetyl)-beta-d-glucopyranoside

C22H24O10

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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
377
Core Entity Id
3612
Source Entity Count
1
Preferred Name
2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-acetyl)-beta-d-glucopyranoside
Name En
Pubchem Id
11968988
Smiles Canonical
CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2C=CC3=CC=C(C=C3)O)O)O)O)O)O
Molecular Formula
C22H24O10
Molecular Weight
448.4240
Inchikey
NDTPPCMMWLHFIY-GJSUQYHZSA-N
Inchi
InChI=1S/C22H24O10/c1-11(23)30-10-17-18(27)19(28)20(29)22(31-17)32-21-13(8-15(25)9-16(21)26)5-2-12-3-6-14(24)7-4-12/h2-9,17-20,22,24-29H,10H2,1H3/b5-2+/t17-,18-,19+,20-,22+/m1/s1
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2O)O)/C=C/C3=CC=C(C=C3)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.7233
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
6
Drug Likeness
0.2740
Polar Surface Area
166.1400
Molecular Volume
341.2800
Alogp
1.0790

Names

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

Name
2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-Acetyl)-Beta-D-Glucopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-Acetyl)-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-acetyl)-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-acetyl)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-acetyl)-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-acetyl)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-acetyl)-β-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50537876
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50537876
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4647457
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4647457
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-acetyl)-β-d-glucopyranosideBDBM50537876CHEMBL4647457

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003905
Npass
NPC199977
Tcmid
2113832041
Sym Map
SMIT19500
Pub Chem
11968988
Tcmbank
TCMBANKIN042817
Etcm Ingredient
2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-acetyl)-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-92EC3DA925B5

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.95281
Jx
1.77444
Jy
1.88876
Bic
0.73304
Cic
1.04718
Phi
7.84827
Sic
0.79056
Log D
1.048
Sc 0
32
Sc 1
34
Sc 2
48
Type
Other ingredients
Alog P
1.079
Chi 0
23.4135
Chi 1
15.1508
Chi 2
14.2212
In Ch I
InChI=1S/C22H24O10/c1-11(23)30-10-17-18(27)19(28)20(29)22(31-17)32-21-13(8-15(25)9-16(21)26)5-2-12-3-6-14(24)7-4-12/h2-9,17-20,22,24-29H,10H2,1H3/b5-2+/t17-,18-,19+,20-,22+/m1/s1
Mol Wt
448.4240000000001
Pmi X
298.211
Energy
54.4
Sc 3 C
12
Sc 3 P
60
Smiles
CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2C=CC3=CC=C(C=C3)O)O)O)O)O)O
Zagreb
164
Chi 3 C
2.63885
Chi 3 P
11.3379
Chi V 0
17.0289
Chi V 1
9.65878
Chi V 2
7.28362
Kappa 1
26.6021
Kappa 2
12.1094
Kappa 3
7.25
Mol Log P
0.7232999999999992
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
110.174
Chi 3 Ch
0
Dipole X
5.22442
Dipole Y
13.0776
Dipole Z
-0.51902
Iac Mean
1.49724
In Ch Ikey
NDTPPCMMWLHFIY-GJSUQYHZSA-N
Is Chiral
0
Suppress
0
Chi V 3 C
0.95785
Chi V 3 P
4.64188
Es Sum D O
11.156
Es Sum T N
0
E Adj Equ
477.218
E Adj Mag
632.156
Hba Count
4
Hbd Count
6
Iac Total
83.846
Jurs Rasa
0.54373
Jurs Rncg
0.10116
Jurs Rncs
4.24902
Jurs Rpcg
0.13835
Jurs Rpcs
0.83539
Jurs Rpsa
0.45626
Jurs Sasa
655.189
Jurs Tasa
356.251
Jurs Tpsa
298.938
Num Atoms
32
Num Bonds
34
Num Rings
3
Shadow Xy
122.335
Shadow Xz
64.6286
Shadow Yz
36.7842
Shadow Nu
4.23073
V Adj Equ
360.824
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/8324.mol2
Reference
847
Chi V 3 Ch
0
Dipole Mag
14.0921
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
59.996
Es Sum Ss O
16.085
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.1387
Kappa 2 Am
10.4042
Kappa 3 Am
6.05684
Num Hdonors
6
Num Chains
10
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
8.538
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.064
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.126
Es Sum Dss C
-0.351
Es Sum S Ch3
1.259
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-409.315
Jurs Dpsa 3
125.672
Jurs Fnsa 1
0.81236
Jurs Fnsa 2
-3.10989
Jurs Fnsa 3
-0.17475
Jurs Fpsa 1
0.18763
Jurs Fpsa 2
0.26418
Jurs Fpsa 3
0.01706
Jurs Pnsa 1
532.252
Jurs Pnsa 2
-2037.56
Jurs Pnsa 3
-114.494
Jurs Ppsa 1
122.937
Jurs Ppsa 3
11.1777
Jurs Wnsa 1
348.726
Jurs Wnsa 2
-1334.99
Jurs Wnsa 3
-75.0152
Jurs Wpsa 1
80.5469
Jurs Wpsa 3
7.3235
Num Pi Bonds
0
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
-0.401
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.144
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
1.079
Admet Ext Ppb
-9.85697
Drug Likeness
0.274
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
1
Es Count S Ch3
1
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
10
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
18
Organic Count
32
Rad Of Gyration
3.91039
Shadow Xyfrac
0.60069
Shadow Xzfrac
0.71981
Shadow Yzfrac
0.76415
Strain Energy
39.74
Es Count Ss Ch2
1
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
448.137
Molecular Sasa
644.083
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4899
Shadow Ylength
10.4493
Shadow Zlength
4.60675
Admet Bbb Level
4
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2O)O)/C=C/C3=CC=C(C=C3)O)O)O)O
Molecular Savol
568.515
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.38208
Admet Solubility
-2.788
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2O)O)C=CC3=CC=C(C=C3)O)O)O)O
Herb Alias Names
CHEMBL4647457BDBM50537876
Minimized Energy
14.66
Molecular Weight
448.140
Molecular Volume
341.28
Molecular Weight
448.42
Num Macro Chains
0
Molecular Formula
C22H24O10
Molecular Formula
C22H24O10
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.218
Admet Ext Hepatotoxic
-3.54532
Admet Unknown Alog P98
0
Molecular Surface Area
432.67
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
0.426
Admet Ext Ppb Applicability#Md
21.166
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5158
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.383
Admet Ext Hepatotoxic Applicability#Md
13.2767
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.332