ITCMDBv1
IngredientID 38277

1,3,7,8-tetrahydroxyxanthone-8-o-beta-d-glucopyranoside

C19H18O11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38277
Core Entity Id
63339
Source Entity Count
1
Preferred Name
1,3,7,8-tetrahydroxyxanthone-8-o-beta-d-glucopyranoside
Name En
Pubchem Id
5321889
Smiles Canonical
O=c1c2c(O)cc(O)cc2oc2ccc(O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c12
Molecular Formula
C19H18O11
Molecular Weight
422.3420
Inchikey
DVSQCSWGWGGAPQ-GPRNFGOXSA-N
Inchi
InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(29-11)30-18-7(22)1-2-9-13(18)15(25)12-8(23)3-6(21)4-10(12)28-9/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19+/m1/s1
Isomeric Smiles
C1=CC2=C(C(=C1O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4O2)O)O
Cas Id
Ob Score
Mol Logp
-0.7583
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.2630
Polar Surface Area
186.3600
Molecular Volume
296.3500
Alogp
0.0660

Names

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

Name
1,3,7,8-Tetrahydroxyxanthone-8-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,7,8-Tetrahydroxyxanthone-8-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,7,8-tetrahydroxyxanthone-8-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,7,8-tetrahydroxyxanthone-8-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苞萼獐牙菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAO E ZHANG YA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CaIycin Swertia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3,7,8-tetrahydroxyxanthone-8-o-β-d-gluco-pyranoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

苞萼獐牙菜BAO E ZHANG YA CAICaIycin Swertia1,3,7,8-tetrahydroxyxanthone-8-o-β-d-gluco-pyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001105
Npass
NPC129026
Tcmid
2115732046
Pub Chem
5321889
Tcmbank
TCMBANKIN046088
Etcm Ingredient
1,3,7,8-Tetrahydroxyxanthone-8-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-B1D132B0C5FB

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.0314
Jx
1.6579
Jy
1.77362
Bic
0.7575
Cic
0.87548
Phi
5.41954
Sic
0.82157
Log D
-0.687
Sc 0
30
Sc 1
33
Sc 2
50
Alog P
0.066
Chi 0
21.7398
Chi 1
14.2225
Chi 2
13.5192
In Ch I
InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(29-11)30-18-7(22)1-2-9-13(18)15(25)12-8(23)3-6(21)4-10(12)28-9/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19+/m1/s1
Mol Wt
422.3420000000002
Pmi X
211.121
Energy
58.22
Sc 3 C
14
Sc 3 P
71
Smiles
c1(O[H])c(O[C@@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]2([H])O[H])c(C(=O)c(c(O[H])c([H])c(O[H])c3[H])c3O4)c4c([H])c1[H]
Zagreb
166
Chi 3 C
2.55485
Chi 3 P
12.1135
Chi V 0
15.1667
Chi V 1
8.84221
Chi V 2
6.87129
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
4.19916
Mol Log P
-0.7583000000000005
Sc 3 Ch
0
Alog P Mr
96.023
Chi 3 Ch
0
Dipole X
-9.28915
Dipole Y
2.58763
Dipole Z
-3.04721
Iac Mean
1.54698
In Ch Ikey
DVSQCSWGWGGAPQ-GPRNFGOXSA-N
Is Chiral
0
Tcm Name
苞萼獐牙菜
Chi V 3 C
0.95852
Chi V 3 P
4.92129
Es Sum D O
13.027
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
4
Hbd Count
7
Iac Total
74.2552
Jurs Rasa
0.44983
Jurs Rncg
0.1
Jurs Rncs
4.22175
Jurs Rpcg
0.12011
Jurs Rpcs
0.92835
Jurs Rpsa
0.55016
Jurs Sasa
556.245
Jurs Tasa
250.221
Jurs Tpsa
306.024
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
104.185
Shadow Xz
60.4254
Shadow Yz
33.9915
Shadow Nu
3.37196
Tcm Name2
BAO E ZHANG YA CAI
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/8331.mol2
Reference
634
Chi V 3 Ch
0
Dipole Mag
10.1128
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
69.207
Es Sum Ss O
16.244
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.9616
Kappa 2 Am
7.75638
Kappa 3 Am
3.45968
Num Hdonors
7
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
4.456
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.694
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.807
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
-278.49
Jurs Dpsa 3
126.083
Jurs Fnsa 1
0.75033
Jurs Fnsa 2
-2.95277
Jurs Fnsa 3
-0.19934
Jurs Fpsa 1
0.24966
Jurs Fpsa 2
0.42244
Jurs Fpsa 3
0.02733
Jurs Pnsa 1
417.367
Jurs Pnsa 2
-1642.46
Jurs Pnsa 3
-110.876
Jurs Ppsa 1
138.878
Jurs Ppsa 3
15.2066
Jurs Wnsa 1
232.158
Jurs Wnsa 2
-913.611
Jurs Wnsa 3
-61.6744
Jurs Wpsa 1
77.2499
Jurs Wpsa 3
8.45859
Num Pi Bonds
0
Tcm Name En
CaIycin Swertia
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.698
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.073
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
0.066
Admet Ext Ppb
-17.7731
Drug Likeness
0.263
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
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 Hacceptors
11
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.59983
Shadow Xyfrac
0.64416
Shadow Xzfrac
0.68081
Shadow Yzfrac
0.70867
Strain Energy
42.82
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
422.085
Molecular Sasa
566.448
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2997
Shadow Ylength
9.34909
Shadow Zlength
5.13043
Admet Bbb Level
4
Isomeric Smiles
C1=CC2=C(C(=C1O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4O2)O)O
Molecular Savol
503.043
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.71306
Admet Solubility
-3.417
Canonical Smiles
C1=CC2=C(C(=C1O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4O2)O)O
Minimized Energy
15.4
Molecular Weight
422.080
Molecular Volume
296.35
Molecular Weight
422.34
Num Macro Chains
0
Molecular Formula
C19H18O11
Molecular Formula
C19H18O11
Molecular Formula
C19H18O11
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-0.824
Admet Ext Hepatotoxic
-1.78091
Admet Unknown Alog P98
0
Molecular Surface Area
371.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
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
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.547
Admet Ext Ppb Applicability#Md
12.3805
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.625
Admet Ext Ppb Applicability#Mdpvalue
0.037191
Molecular Fractional Polar Surface Area
0.501
Admet Ext Hepatotoxic Applicability#Md
10.7898
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.011836
Quantitative Estimate Of Drug Likeness（Qed）
0.263