IngredientID 29266

Pedaliin

C22H22O12

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Herb: 5Ingredient: 1Target: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29266
Core Entity Id: 35715
Source Entity Count: 1
Preferred Name: Pedaliin
Name En
Pubchem Id: 5320439
Smiles Canonical: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula: C22H22O12
Molecular Weight: 478.4060
Inchikey: WLDSVYQTJXGHOT-GSVZXUNASA-N
Inchi: InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1
Isomeric Smiles: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id: 22860-72-6
Ob Score: 7.7217
Mol Logp: -0.2359
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 5
Drug Likeness: 0.2380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pedaliin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pedaliin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pedaliin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pedaliin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pedaliin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

22860-72-6

Role

alias

Source

itcmdb_public

Preferred

Name

22860-72-6

Role

alias

Source

HERB_v2

Preferred

Name

4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5 -hydroxy-7-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5 -hydroxy-7-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:191737

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:191737

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1272196

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1272196

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID901120686

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID901120686

Role

alias

Source

itcmdb_public

Preferred

Name

Glucosyl-6-pedalitin

Role

alias

Source

HERB_v2

Preferred

Name

Glucosyl-6-pedalitin

Role

alias

Source

itcmdb_public

Preferred

Name

PEDALITIN 6-O-GLUCOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

PEDALITIN 6-O-GLUCOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL9063808

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL9063808

Role

alias

Source

itcmdb_public

Preferred

Name

pedaliin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone22860-72-64H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5 -hydroxy-7-methoxy-CHEBI:191737CHEMBL1272196DTXSID901120686Glucosyl-6-pedalitinPEDALITIN 6-O-GLUCOSIDESCHEMBL9063808

Cross References

Trusted external identifiers retained for this final record.

Cas

22860-72-6

Herb

HBIN039033

Tcmid

16745

Tcmsp

MOL009846

Sym Map

SMIT10928

Tcm Id

1995

Pub Chem

532043973981696

Tcmbank

TCMBANKIN014225

Etcm Ingredient

Pedaliin

Itcmdb Generated

ITX-INGREDIENT-102318BF3C03

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1

Mol Wt

478.4060000000001

Cas Id

22860-72-6

Smiles

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

Mol Log P

-0.2358999999999998

Version

v1,v2

In Ch Ikey

WLDSVYQTJXGHOT-GSVZXUNASA-N

Ob Score

7.7217197.721719127.722

Suppress

Num Hdonors

Drug Likeness

0.238

Num Hacceptors

Isomeric Smiles

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

Molecule Weight

478.44

Canonical Smiles

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

Herb Alias Names

22860-72-62-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneGlucosyl-6-pedalitin4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5 -hydroxy-7-methoxy-SCHEMBL9063808PEDALITIN 6-O-GLUCOSIDECHEMBL1272196CHEBI:191737DTXSID901120686

Molecular Weight

478.110

Molecular Weight

478.4

Molecular Formula

C22H22O12

Molecular Formula

C22H22O12

Molecular Formula

C22H22O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.018

Quantitative Estimate Of Drug Likeness（Qed）

0.238