IngredientID 13220

Butrin

C27H32O15

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13220
Core Entity Id: 17862
Source Entity Count: 1
Preferred Name: Butrin
Name En
Pubchem Id: 164630
Smiles Canonical: C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula: C27H32O15
Molecular Weight: 596.5380
Inchikey: QVCQYYYTMIZOGK-VQBAZXIRSA-N
Inchi: InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1
Isomeric Smiles: C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -2.5439
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 7
Drug Likeness: 0.1600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Butrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Butrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Butrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

butrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S)-2-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-2-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

492-13-7

Role

alias

Source

HERB_v2

Preferred

Name

492-13-7

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-2-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-2,3-dihydro-, (S)-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-2-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-2,3-dihydro-, (S)-

Role

alias

Source

itcmdb_public

Preferred

Name

7,3',4'-Trihydroxyflavanone-7,3'-diglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

7,3',4'-Trihydroxyflavanone-7,3'-diglucoside

Role

alias

Source

HERB_v2

Preferred

Name

AC1Q6OSZ

Role

alias

Source

itcmdb_public

Preferred

Name

AC1Q6OSZ

Role

alias

Source

HERB_v2

Preferred

Name

Butin 7,3'-di-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Butin 7,3'-di-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3244

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3244

Role

alias

Source

HERB_v2

Preferred

Name

单子紫铆

Role

TCM_name

Source

TCMBank

Preferred

Name

DAN ZI ZI MAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

BengaI Kino

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S)-2-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside(2S)-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one(2S)-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one492-13-74H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-2-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-2,3-dihydro-, (S)-7,3',4'-Trihydroxyflavanone-7,3'-diglucosideAC1Q6OSZButin 7,3'-di-O-glucosideCHEBI:3244单子紫铆DAN ZI ZI MAOBengaI Kino

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019097

Npass

NPC89781

Tcmid

2786

Pub Chem

164630

Tcmbank

TCMBANKIN026057TCMBANKIN055284

Etcm Ingredient

Butrin

Itcmdb Generated

ITX-INGREDIENT-FDBF2E8A8764ITX-INGREDIENT-33BC223B281F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1

Mol Wt

596.5380000000004

Smiles

C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O

Mol Log P

-2.543899999999999

In Ch Ikey

QVCQYYYTMIZOGK-VQBAZXIRSA-N

Tcm Name

单子紫铆

Tcm Name2

DAN ZI ZI MAO

Mol2 Path

/TCM_database/2003_3d_all/1026.mol2

Reference

658

Num Hdonors

Tcm Name En

BengaI Kino

Drug Likeness

0.16

Num Hacceptors

Isomeric Smiles

C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Canonical Smiles

C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O

Herb Alias Names

492-13-7Butin 7,3'-di-O-glucosideCHEBI:3244(2S)-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one7,3',4'-Trihydroxyflavanone-7,3'-diglucoside(2S)-2-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside(2S)-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-2-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-2,3-dihydro-, (S)-AC1Q6OSZ

Molecular Weight

596.170

Molecular Weight

596.5 g/mol

Molecular Formula

C27H32O15

Molecular Formula

C27H32O15

Molecular Formula

C27H32O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.005

Quantitative Estimate Of Drug Likeness（Qed）

0.160