Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28621
- Core Entity Id
- 34998
- Source Entity Count
- 1
- Preferred Name
- Osmundalin
- Name En
- Pubchem Id
- 5249536
- Smiles Canonical
- CC1C(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C12H18O8
- Molecular Weight
- 290.2680
- Inchikey
- KZOPXYPPFZYEHT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H18O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-7,9-13,15-17H,4H2,1H3
- Isomeric Smiles
- CC1C(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3270
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Osmundalin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Osmundalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Osmundalin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Osmundalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Osmundalin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
osmundalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydropyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-2-one, 5-(beta-D-glucopyranosyloxy)-5,6-dihydro-6-methyl-, (5R,6S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Pyran-2-one, 5-(beta-D-glucopyranosyloxy)-5,6-dihydro-6-methyl-, (5R,6S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
54835-71-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
54835-71-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169101
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:169101
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dihydro-5-hydroxy-6-methyl-2h-pyran-2-one,9ci; (5r,6s)-form,o-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2-methyl-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydropyran-6-one2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one2H-Pyran-2-one, 5-(beta-D-glucopyranosyloxy)-5,6-dihydro-6-methyl-, (5R,6S)-54835-71-16-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-2H-pyran-2-oneCHEBI:1691015,6-dihydro-5-hydroxy-6-methyl-2h-pyran-2-one,9ci; (5r,6s)-form,o-beta-d-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Cas
54835-71-1
Herb
HBIN038380HBIN011130
Tcmid
16245
Sym Map
SMIT01549
Tcm Id
18667721
Pub Chem
5249536
Tcmbank
TCMBANKIN039198TCMBANKIN018524
Etcm Ingredient
Osmundalin
Itcmdb Generated
ITX-INGREDIENT-B33C255BBAEB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H18O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-7,9-13,15-17H,4H2,1H3
Mol Wt
290.268
Smiles
CC1C(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-2.326999999999999
Version
v1,v2
In Ch Ikey
KZOPXYPPFZYEHT-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/16256.mol2
Reference
1521, 2887
Num Hdonors
4
Drug Likeness
0.427
Num Hacceptors
8
Isomeric Smiles
CC1C(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
Canonical Smiles
CC1C(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one54835-71-12H-Pyran-2-one, 5-(beta-D-glucopyranosyloxy)-5,6-dihydro-6-methyl-, (5R,6S)-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-2H-pyran-2-one2-methyl-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydropyran-6-one6-methyl-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-5,6-dihydro-2H-pyran-2-oneCHEBI:169101
Molecular Weight
290.100
Molecular Weight
290.27 g/mol
Molecule Formula
C12H18O8
Molecular Formula
C12H18O8
Molecular Formula
C12H18O8
Molecular Formula
C12H18O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.082
Quantitative Estimate Of Drug Likeness（Qed）
0.427