IngredientID 38348
1,3-dihydroxy-5-o-beta-d-glucopyranosyl-xanthone-4-sulfonate
C19H18O13S
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: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38348
- Core Entity Id
- 63981
- Source Entity Count
- 1
- Preferred Name
- 1,3-dihydroxy-5-o-beta-d-glucopyranosyl-xanthone-4-sulfonate
- Name En
- Pubchem Id
- 11409876
- Smiles Canonical
- C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)OC4=C(C2=O)C(=CC(=C4S(=O)(=O)O)O)O
- Molecular Formula
- C19H18O13S
- Molecular Weight
- 486.4070
- Inchikey
- PTYSSAGSVAYSDY-XFRIUUDKSA-N
- Inchi
- InChI=1S/C19H18O13S/c20-5-10-13(24)14(25)15(26)19(31-10)30-9-3-1-2-6-12(23)11-7(21)4-8(22)18(33(27,28)29)17(11)32-16(6)9/h1-4,10,13-15,19-22,24-26H,5H2,(H,27,28,29)/t10-,13-,14+,15-,19-/m1/s1
- Isomeric Smiles
- C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC4=C(C2=O)C(=CC(=C4S(=O)(=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.2172
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3-Dihydroxy-5-O--beta-D-glucopyranosylxanthone-4-sulfonate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-dihydroxy-5-o-beta-d-glucopyranosyl-xanthone-4-sulfonate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-dihydroxy-5-o-beta-d-glucopyranosyl-xanthone-4-sulfonate
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,3-Dihydroxy-5-O--beta-D-glucopyranosylxanthone-4-sulfonate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001193
Tcmid
5900
Pub Chem
11409876
Etcm Ingredient
1,3-Dihydroxy-5-O--beta-D-glucopyranosylxanthone-4-sulfonate
Itcmdb Generated
ITX-INGREDIENT-105556A7AC5E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18O13S/c20-5-10-13(24)14(25)15(26)19(31-10)30-9-3-1-2-6-12(23)11-7(21)4-8(22)18(33(27,28)29)17(11)32-16(6)9/h1-4,10,13-15,19-22,24-26H,5H2,(H,27,28,29)/t10-,13-,14+,15-,19-/m1/s1
Mol Wt
486.4070000000002
Mol Log P
-1.2172
In Ch Ikey
PTYSSAGSVAYSDY-XFRIUUDKSA-N
Num Hdonors
7
Drug Likeness
0.17
Num Hacceptors
12
Isomeric Smiles
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC4=C(C2=O)C(=CC(=C4S(=O)(=O)O)O)O
Canonical Smiles
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)OC4=C(C2=O)C(=CC(=C4S(=O)(=O)O)O)O
Molecular Weight
485.040
Molecular Formula
C19H17O13S-
Molecular Formula
C19H18O13S
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.170