IngredientID 352

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C22H22O11

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 352
Core Entity Id: 3361
Source Entity Count: 1
Preferred Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Name En
Pubchem Id: 5491382
Smiles Canonical: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)O)O)O)O
Molecular Formula: C22H22O11
Molecular Weight: 462.4070
Inchikey: LOMXQCXSNSCLNP-UFGFRKJLSA-N
Inchi: InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-13(25)6-10(30-2)7-14(15)32-20(21)9-3-4-11(23)12(24)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)O)O)O)O
Cas Id: 20188-83-4
Ob Score: 2.4720
Mol Logp: 0.7917
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.3020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

2-(3,4-Dihydroxyphenyl)-5-Hydroxy-7-Methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxychromen-4-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

20188-83-4

Role

alias

Source

HERB_v2

Preferred

Name

20188-83-4

Role

alias

Source

TCMBank

Preferred

Name

20188-83-4

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4751426

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4751426

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70174020

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70174020

Role

alias

Source

itcmdb_public

Preferred

Name

Rhamnetin 3-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Rhamnetin-3-O-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Rhamnetin-3-O-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Rhamnetin-3-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL26113311

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL26113311

Role

alias

Source

itcmdb_public

Preferred

Name

XR161587

Role

alias

Source

HERB_v2

Preferred

Name

XR161587

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenone20188-83-4CHEMBL4751426DTXSID70174020Rhamnetin 3-rhamnosideRhamnetin-3-O-rhamnosideRhamnetin-3-rhamnosideSCHEMBL26113311XR161587

Cross References

Trusted external identifiers retained for this final record.

Cas

20188-83-4

Herb

HBIN003877

Npass

NPC271692

Tcmsp

MOL009309

Sym Map

SMIT10458

Pub Chem

5491382

Tcmbank

TCMBANKIN003963

Etcm Ingredient

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Itcmdb Generated

ITX-INGREDIENT-6045BC9040F5

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-13(25)6-10(30-2)7-14(15)32-20(21)9-3-4-11(23)12(24)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1

Mol Wt

462.4070000000001

Cas Id

20188-83-4

Smiles

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)O)O)O)O

Mol Log P

0.7916999999999992

Version

v1,v2

In Ch Ikey

LOMXQCXSNSCLNP-UFGFRKJLSA-N

Ob Score

2.4722.4724242.472424281

Suppress

Num Hdonors

Drug Likeness

0.302

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)O)O)O)O

Molecule Weight

462.44

Canonical Smiles

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)O)O)O)O

Herb Alias Names

Rhamnetin 3-rhamnosideRhamnetin-3-rhamnoside20188-83-4Rhamnetin-3-O-rhamnosideCHEMBL4751426SCHEMBL26113311DTXSID701740202-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-chromen-4-oneXR161587

Molecular Weight

462.120

Molecular Weight

462.4

Molecular Formula

C22H22O11

Molecular Formula

C22H22O11

Molecular Formula

C22H22O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.169

Quantitative Estimate Of Drug Likeness（Qed）

0.302