ITCMDBv1
IngredientID 38345

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

C21H22O11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38345
Core Entity Id
63969
Source Entity Count
1
Preferred Name
1,3-dihydroxy-4,5-dimethoxyxanthone-1-o-beta-d-glucopyranoside
Name En
Pubchem Id
5316767
Smiles Canonical
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula
C21H22O11
Molecular Weight
450.3960
Inchikey
HRCCENSJCLPPIM-VBLNFAOOSA-N
Inchi
InChI=1S/C21H22O11/c1-28-10-5-3-4-8-14(24)13-11(6-9(23)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(C(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC
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
337.1600
Alogp
0.5170

Names

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

Name
1,3-Dihydroxy-4,5-dimethoxyxanthone-1-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthone-1-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthone-1-o-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthone-1-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-dihydroxy-4,5-dimethoxyxanthone-1-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-1-o-β-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001189
Npass
NPC168377
Tcmid
259075846
Pub Chem
5316767
Tcmbank
TCMBANKIN044939
Etcm Ingredient
1,3-Dihydroxy-4,5-dimethoxyxanthone-1-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-D2C4E9423A37

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.15563
Jx
1.69982
Jy
1.8267
Bic
0.77065
Cic
0.84436
Phi
6.38082
Sic
0.83112
Log D
0.492
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)13-11(6-9(23)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
318.544
Energy
68.76
Sc 3 C
14
Sc 3 P
76
Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O)OC4C(C(C(C(O4)CO)O)O)O
Zagreb
174
Chi 3 C
2.32761
Chi 3 P
12.9657
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
-0.1523000000000003
Sc 3 Ch
0
Alog P Mr
105.562
Chi 3 Ch
0
Dipole X
-5.2678
Dipole Y
9.60086
Dipole Z
-2.2068
Iac Mean
1.52525
In Ch Ikey
HRCCENSJCLPPIM-VBLNFAOOSA-N
Is Chiral
0
Chi V 3 C
0.93117
Chi V 3 P
5.35047
Es Sum D O
13.351
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
0.52783
Jurs Rncg
0.09881
Jurs Rncs
4.91245
Jurs Rpcg
0.10776
Jurs Rpcs
0.83291
Jurs Rpsa
0.47216
Jurs Sasa
617.271
Jurs Tasa
325.819
Jurs Tpsa
291.452
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
116.61
Shadow Xz
59.0091
Shadow Yz
38.7681
Shadow Nu
3.17476
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/2399.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
11.1712
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
50.07
Es Sum Ss O
27.302
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
5.78
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.516
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.544
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
-113.93
Jurs Dpsa 3
126.689
Jurs Fnsa 1
0.59228
Jurs Fnsa 2
-2.35899
Jurs Fnsa 3
-0.17425
Jurs Fpsa 1
0.40771
Jurs Fpsa 2
0.75929
Jurs Fpsa 3
0.03099
Jurs Pnsa 1
365.6
Jurs Pnsa 2
-1456.13
Jurs Pnsa 3
-107.556
Jurs Ppsa 1
251.67
Jurs Ppsa 3
19.1332
Jurs Wnsa 1
225.674
Jurs Wnsa 2
-898.827
Jurs Wnsa 3
-66.3911
Jurs Wpsa 1
155.349
Jurs Wpsa 3
11.8104
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
-0.661
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.804
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
-14.6797
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
4.20097
Shadow Xyfrac
0.60537
Shadow Xzfrac
0.60592
Shadow Yzfrac
0.63896
Strain Energy
46.91
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
17.5835
Shadow Ylength
10.9549
Shadow Zlength
5.53852
Admet Bbb Level
4
Isomeric Smiles
COC1=CC=CC2=C1OC3=C(C(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC
Molecular Savol
546.415
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.77671
Admet Solubility
-3.251
Canonical Smiles
COC1=CC=CC2=C1OC3=C(C(=CC(=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)O)OC
Minimized Energy
21.85
Molecular Weight
450.120
Molecular Volume
337.16
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
-1.841
Admet Ext Hepatotoxic
-2.65513
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)
0.004
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