ITCMDBv1
IngredientID 38276

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

C19H18O11

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38276
Core Entity Id
63328
Source Entity Count
1
Preferred Name
1,3,7,8-tetrahydroxyxanthone-1-o-beta-d-glucopyranoside
Name En
Pubchem Id
5321888
Smiles Canonical
O=c1c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)cc2oc2ccc(O)c(O)c12
Molecular Formula
C19H18O11
Molecular Weight
422.3420
Inchikey
VPQXRORFMPZBTB-IEXOMYFASA-N
Inchi
InChI=1S/C19H18O11/c20-5-11-15(24)17(26)18(27)19(30-11)29-10-4-6(21)3-9-12(10)16(25)13-8(28-9)2-1-7(22)14(13)23/h1-4,11,15,17-24,26-27H,5H2/t11-,15-,17+,18-,19-/m1/s1
Isomeric Smiles
C1=CC2=C(C(=C1O)O)C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.7583
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.2070
Polar Surface Area
186.3600
Molecular Volume
305.2600
Alogp
0.0660

Names

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

Name
1,3,7,8-Tetrahydroxyxanthone-1-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,7,8-Tetrahydroxyxanthone-1-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,7,8-tetrahydroxyxanthone-1-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,7,8-tetrahydroxyxanthone-1-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-1-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-1-o-β-d-gluco-pyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001104
Npass
NPC55407
Tcmid
2115632045
Pub Chem
5321888
Tcmbank
TCMBANKIN037846
Etcm Ingredient
1,3,7,8-Tetrahydroxyxanthone-1-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-F489C465B701

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.00623
Jx
1.65653
Jy
1.77199
Bic
0.75277
Cic
0.90065
Phi
5.41954
Sic
0.81645
Log D
-0.1
Sc 0
30
Sc 1
33
Sc 2
50
Alog P
0.066
Chi 0
21.7398
Chi 1
14.2225
Chi 2
13.4972
In Ch I
InChI=1S/C19H18O11/c20-5-11-15(24)17(26)18(27)19(30-11)29-10-4-6(21)3-9-12(10)16(25)13-8(28-9)2-1-7(22)14(13)23/h1-4,11,15,17-24,26-27H,5H2/t11-,15-,17+,18-,19-/m1/s1
Mol Wt
422.342
Pmi X
259.625
Energy
53.93
Sc 3 C
14
Sc 3 P
71
Smiles
c1(O[H])c(O[H])c(C(=O)c(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([H])c(O[H])c3[H])c3O4)c4c([H])c1[H]
Zagreb
166
Chi 3 C
2.54218
Chi 3 P
12.2417
Chi V 0
15.1667
Chi V 1
8.84221
Chi V 2
6.86978
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
4.19916
Mol Log P
-0.7583
Sc 3 Ch
0
Alog P Mr
96.023
Chi 3 Ch
0
Dipole X
3.2351
Dipole Y
7.23152
Dipole Z
3.99456
Iac Mean
1.54698
In Ch Ikey
VPQXRORFMPZBTB-IEXOMYFASA-N
Is Chiral
0
Tcm Name
苞萼獐牙菜
Chi V 3 C
0.95777
Chi V 3 P
4.93476
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
0.42241
Jurs Rncg
0.1
Jurs Rncs
4.13622
Jurs Rpcg
0.12013
Jurs Rpcs
0.92852
Jurs Rpsa
0.57758
Jurs Sasa
564.339
Jurs Tasa
238.386
Jurs Tpsa
325.953
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
104.167
Shadow Xz
55.4601
Shadow Yz
37.8739
Shadow Nu
3.04123
Tcm Name2
BAO E ZHANG YA CAI
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/8330.mol2
Reference
634
Chi V 3 Ch
0
Dipole Mag
8.87228
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
69.03
Es Sum Ss O
16.288
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
4.528
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.742
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
-277.406
Jurs Dpsa 3
133.932
Jurs Fnsa 1
0.74577
Jurs Fnsa 2
-2.93473
Jurs Fnsa 3
-0.20907
Jurs Fpsa 1
0.25422
Jurs Fpsa 2
0.43006
Jurs Fpsa 3
0.02826
Jurs Pnsa 1
420.873
Jurs Pnsa 2
-1656.18
Jurs Pnsa 3
-117.983
Jurs Ppsa 1
143.467
Jurs Ppsa 3
15.949
Jurs Wnsa 1
237.515
Jurs Wnsa 2
-934.649
Jurs Wnsa 3
-66.5824
Jurs Wpsa 1
80.9638
Jurs Wpsa 3
9.00067
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
-0.689
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.972
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
-17.3791
Drug Likeness
0.207
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
4.1912
Shadow Xyfrac
0.63125
Shadow Xzfrac
0.66527
Shadow Yzfrac
0.698
Strain Energy
40.84
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
15.9226
Shadow Ylength
10.3637
Shadow Zlength
5.23557
Admet Bbb Level
4
Isomeric Smiles
C1=CC2=C(C(=C1O)O)C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
-4.92025
Admet Solubility
-3.425
Canonical Smiles
C1=CC2=C(C(=C1O)O)C(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O
Minimized Energy
13.09
Molecular Weight
422.080
Molecular Volume
305.26
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
-0.835
Admet Ext Hepatotoxic
-2.60169
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)
0.007
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）
0.207