ITCMDBv1
IngredientID 38346

1,3-dihydroxy-4,5-dimethoxyxanthone-3-o-beta-d-glucopyranoside

C21H22O11

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38346
Core Entity Id
63976
Source Entity Count
1
Preferred Name
1,3-dihydroxy-4,5-dimethoxyxanthone-3-o-beta-d-glucopyranoside
Name En
Pubchem Id
5316768
Smiles Canonical
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula
C21H22O11
Molecular Weight
450.3960
Inchikey
XLMSZNWYLZCTEQ-VBLNFAOOSA-N
Inchi
InChI=1S/C21H22O11/c1-28-10-5-3-4-8-14(24)13-9(23)6-11(19(29-2)20(13)32-18(8)10)30-21-17(27)16(26)15(25)12(7-22)31-21/h3-6,12,15-17,21-23,25-27H,7H2,1-2H3/t12-,15-,16+,17-,21-/m1/s1
Isomeric Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.1523
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
5
Drug Likeness
0.3280
Polar Surface Area
164.3600
Molecular Volume
336.4800
Alogp
0.5170

Names

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

Name
1,3-Dihydroxy-4,5-dimethoxyxanthone-3-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthone-3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthone-3-o-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthone-3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthone-3-o-β-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,3-Dihydroxy-4,5-dimethoxyxanthone-3-O--beta-D-glucopyranoside1,3-dihydroxy-4,5-dimethoxyxanthone-3-o-β-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001190
Npass
NPC71556
Tcmid
259085847
Pub Chem
5316768
Tcmbank
TCMBANKIN040992
Etcm Ingredient
1,3-Dihydroxy-4,5-dimethoxyxanthone-3-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-FA9A545BD166

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.15563
Jx
1.66142
Jy
1.78754
Bic
0.77065
Cic
0.84436
Phi
6.38082
Sic
0.83112
Log D
0.107
Sc 0
32
Sc 1
35
Sc 2
52
Alog P
0.517
Chi 0
23.154
Chi 1
15.3153
Chi 2
13.7853
In Ch I
InChI=1S/C21H22O11/c1-28-10-5-3-4-8-14(24)13-9(23)6-11(19(29-2)20(13)32-18(8)10)30-21-17(27)16(26)15(25)12(7-22)31-21/h3-6,12,15-17,21-23,25-27H,7H2,1-2H3/t12-,15-,16+,17-,21-/m1/s1
Mol Wt
450.3960000000001
Pmi X
246.314
Energy
51.29
Sc 3 C
14
Sc 3 P
76
Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)OC4C(C(C(C(O4)CO)O)O)O)O
Zagreb
174
Chi 3 C
2.32761
Chi 3 P
12.953
Chi V 0
17.0888
Chi V 1
9.62572
Chi V 2
7.21447
Kappa 1
25.1037
Kappa 2
10.318
Kappa 3
4.51869
Mol Log P
-0.1522999999999999
Sc 3 Ch
0
Alog P Mr
105.562
Chi 3 Ch
0
Dipole X
-1.1736
Dipole Y
12.7227
Dipole Z
-0.25503
Iac Mean
1.52525
In Ch Ikey
XLMSZNWYLZCTEQ-VBLNFAOOSA-N
Is Chiral
0
Chi V 3 C
0.93117
Chi V 3 P
5.35136
Es Sum D O
13.034
Es Sum T N
0
E Adj Equ
513.528
E Adj Mag
696.846
Hba Count
6
Hbd Count
5
Iac Total
82.364
Jurs Rasa
0.55199
Jurs Rncg
0.09881
Jurs Rncs
5.01843
Jurs Rpcg
0.10775
Jurs Rpcs
0.7808
Jurs Rpsa
0.448
Jurs Sasa
611.693
Jurs Tasa
337.654
Jurs Tpsa
274.04
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
119.124
Shadow Xz
55.185
Shadow Yz
31.4994
Shadow Nu
4.17042
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/2398.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
12.7793
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
50.088
Es Sum Ss O
27.418
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.888
Kappa 2 Am
8.9211
Kappa 3 Am
3.7748
Num Hdonors
5
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.797
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.494
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.533
Es Sum S Ch3
2.685
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-84.6832
Jurs Dpsa 3
121.654
Jurs Fnsa 1
0.56922
Jurs Fnsa 2
-2.26707
Jurs Fnsa 3
-0.16492
Jurs Fpsa 1
0.43077
Jurs Fpsa 2
0.80225
Jurs Fpsa 3
0.03396
Jurs Pnsa 1
348.188
Jurs Pnsa 2
-1386.75
Jurs Pnsa 3
-100.876
Jurs Ppsa 1
263.505
Jurs Ppsa 3
20.7781
Jurs Wnsa 1
212.984
Jurs Wnsa 2
-848.266
Jurs Wnsa 3
-61.7053
Jurs Wpsa 1
161.184
Jurs Wpsa 3
12.7098
Num Pi Bonds
0
Admet Psa 2 D
166.028
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
5
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.648
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.684
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
5
Admet Alog P98
0.517
Admet Ext Ppb
-13.7068
Drug Likeness
0.328
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
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
11
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
22
Organic Count
32
Rad Of Gyration
4.58009
Shadow Xyfrac
0.71381
Shadow Xzfrac
0.76956
Shadow Yzfrac
0.78717
Strain Energy
44.45
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
450.116
Molecular Sasa
619.548
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2933
Shadow Ylength
9.65019
Shadow Zlength
4.14664
Admet Bbb Level
4
Isomeric Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecular Savol
546.415
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.87093
Admet Solubility
-3.217
Canonical Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)OC4C(C(C(C(O4)CO)O)O)O)O
Minimized Energy
6.84
Molecular Weight
450.120
Molecular Volume
336.48
Molecular Weight
450.393
Num Macro Chains
0
Molecular Formula
C21H22O11
Molecular Formula
C21H22O11
Molecular Formula
C21H22O11
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
251.152
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-1.851
Admet Ext Hepatotoxic
-1.72349
Admet Unknown Alog P98
0
Molecular Surface Area
419.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
164.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.405
Admet Ext Ppb Applicability#Md
12.6936
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1086
Admet Ext Ppb Applicability#Mdpvalue
0.015136
Molecular Fractional Polar Surface Area
0.391
Admet Ext Hepatotoxic Applicability#Md
10.4206
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.033113
Quantitative Estimate Of Drug Likeness（Qed）
0.328