IngredientID 6944

5-hydroxy-2-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one

C22H22O11

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Herb: 3Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6944
Core Entity Id: 10899
Source Entity Count: 1
Preferred Name: 5-hydroxy-2-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
Name En
Pubchem Id: 10479460
Smiles Canonical: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula: C22H22O11
Molecular Weight: 462.4070
Inchikey: VPICLFKCJJTYGG-MIUGBVLSSA-N
Inchi: InChI=1S/C22H22O11/c1-30-10-5-12(25)18-13(26)7-14(31-16(18)6-10)9-2-3-11(24)15(4-9)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Isomeric Smiles: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id
Ob Score: 8.0050
Mol Logp: 0.0585
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 5
Drug Likeness: 0.3020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5-Hydroxy-2-[4-Hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]-7-Methoxychromen-4-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

5-Hydroxy-2-[4-Hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]-7-Methoxychromen-4-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5-hydroxy-2-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5-hydroxy-2-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-7-methoxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7-methoxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-7-methoxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-[4-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-7-methoxy-4-chromenone

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-7-methoxy-chromen-4-one5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7-methoxy-chromen-4-one5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-7-methoxy-chromone5-hydroxy-2-[4-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-7-methoxy-4-chromenone

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011578

Tcmsp

MOL007182

Sym Map

SMIT08667

Pub Chem

10479460

Tcmbank

TCMBANKIN002058

Etcm Ingredient

5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one

Itcmdb Generated

ITX-INGREDIENT-10B0C7627195

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H22O11/c1-30-10-5-12(25)18-13(26)7-14(31-16(18)6-10)9-2-3-11(24)15(4-9)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

Mol Wt

462.4070000000001

Mol Log P

0.05849999999999989

Version

v1,v2

In Ch Ikey

VPICLFKCJJTYGG-MIUGBVLSSA-N

Ob Score

8.0058.0050306678.005031

Suppress

Num Hdonors

Drug Likeness

0.302

Num Hacceptors

Isomeric Smiles

COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

Molecule Weight

462.44

Canonical Smiles

COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O

Molecular Weight

462.120

Molecular Weight

462.44

Molecular Formula

C22H22O11

Molecular Formula

C22H22O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.056

Quantitative Estimate Of Drug Likeness（Qed）

0.302