IngredientID 2743

(2s,3r,4s,5s,6r)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

C16H24O9

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Herb: 1Ingredient: 1Target: 6Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2743
Core Entity Id: 6236
Source Entity Count: 1
Preferred Name: (2s,3r,4s,5s,6r)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol
Name En
Pubchem Id: 10959332
Smiles Canonical: COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)CCO
Molecular Formula: C16H24O9
Molecular Weight: 360.3590
Inchikey: PSZXKZGDJMPMIO-SSZWKKLZSA-N
Inchi: InChI=1S/C16H24O9/c1-22-9-5-8(3-4-17)6-10(23-2)15(9)25-16-14(21)13(20)12(19)11(7-18)24-16/h5-6,11-14,16-21H,3-4,7H2,1-2H3/t11-,12-,13+,14-,16+/m1/s1
Isomeric Smiles: COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CCO
Cas Id
Ob Score: 12.4720
Mol Logp: -1.5827
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 7
Drug Likeness: 0.3900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(2S,3R,4S,5S,6R)-2-[4-(2-Hydroxyethyl)-2,6-Dimethoxy-Phenoxy]-6-Methylol-Tetrahydropyran-3,4,5-Triol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(2S,3R,4S,5S,6R)-2-[4-(2-Hydroxyethyl)-2,6-Dimethoxy-Phenoxy]-6-Methylol-Tetrahydropyran-3,4,5-Triol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2s,3r,4s,5s,6r)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2s,3r,4s,5s,6r)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL2332680

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2332680

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triolCHEMBL2332680

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006661

Npass

NPC69513

Tcmsp

MOL006776

Sym Map

SMIT08342

Pub Chem

10959332

Tcmbank

TCMBANKIN008855

Etcm Ingredient

(2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

Itcmdb Generated

ITX-INGREDIENT-1FD727780FE8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C16H24O9/c1-22-9-5-8(3-4-17)6-10(23-2)15(9)25-16-14(21)13(20)12(19)11(7-18)24-16/h5-6,11-14,16-21H,3-4,7H2,1-2H3/t11-,12-,13+,14-,16+/m1/s1

Mol Wt

360.3590000000002

Mol Log P

-1.582699999999999

Version

v1,v2

In Ch Ikey

PSZXKZGDJMPMIO-SSZWKKLZSA-N

Ob Score

12.47212.47239912.47239912

Suppress

Num Hdonors

Drug Likeness

0.39

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CCO

Molecule Weight

360.4

Canonical Smiles

COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)CCO

Herb Alias Names

CHEMBL2332680

Molecular Weight

360.140

Molecular Weight

360.4

Molecular Formula

C16H24O9

Molecular Formula

C16H24O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.021

Quantitative Estimate Of Drug Likeness（Qed）

0.390