IngredientID 2327

2''-o-acetylrutin

C29H32O17

Relationship Network

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2327
Core Entity Id: 5774
Source Entity Count: 1
Preferred Name: 2''-o-acetylrutin
Name En
Pubchem Id: 9809744
Smiles Canonical: c1(O[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(O[C@]([H])(O[C@]([H])(C([H])([H])O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O3)[C@@]4([H])O[H])[C@]([H]) (OC(C([H])([H])[H])=O)[C@@]4([H])O[H])C5=O)c5c(O[H])c1[H]
Molecular Formula: C29H32O17
Molecular Weight: 652.5580
Inchikey: OTLZRRUHHNDQIU-AMJYKMBKSA-N
Inchi: InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3/t9-,17+,19-,20+,22+,23-,24+,27+,28+,29-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.1163
Num H Donors: 9
Num H Acceptors: 17
Num Rotatable Bonds: 7
Drug Likeness: 0.1080
Polar Surface Area: 272.0000
Molecular Volume: 386.0000
Alogp: -1.0000

Names

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

Name

2''-O-Acetylrutin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2''-o-acetylrutin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2''-o-acetylrutin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2-O-acetylrutin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

乌梅(绿萼梅)

Role

TCM_name

Source

TCMBank

Preferred

Name

Prunus mume (Sieb.) Sieb. et Zucc.

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-O-alpha-L-rhamnopyranosyl(1->6)-2''''-O-acetyl-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

3-O-alpha-L-rhamnopyranosyl(1->6)-2''''-O-acetyl-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50260164

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50260164

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL446488

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL446488

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2-O-acetylrutin乌梅(绿萼梅)Prunus mume (Sieb.) Sieb. et Zucc.3-O-alpha-L-rhamnopyranosyl(1->6)-2''''-O-acetyl-beta-D-glucopyranosideBDBM50260164CHEMBL446488[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006182

Tcmid

497

Pub Chem

9809744

Tcmbank

TCMBANKIN016233

Etcm Ingredient

2''-O-Acetylrutin

Itcmdb Generated

ITX-INGREDIENT-603D27BD063AITX-INGREDIENT-74727B5B34AC

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-1

In Ch I

InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3/t9-,17+,19-,20+,22+,23-,24+,27+,28+,29-/m0/s1

Mol Wt

652.5580000000006

Smiles

c1(O[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(O[C@]([H])(O[C@]([H])(C([H])([H])O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O3)[C@@]4([H])O[H])[C@]([H]) (OC(C([H])([H])[H])=O)[C@@]4([H])O[H])C5=O)c5c(O[H])c1[H]

37 Flag

C Count

Mol Log P

-1.116300000000001

N Count

O Count

P Count

S Count

In Ch Ikey

OTLZRRUHHNDQIU-AMJYKMBKSA-N

Tcm Name

乌梅(绿萼梅)

Mol2 Path

/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/乌梅(绿萼梅)/3D/2-O-acetylrutin.mol2

Num Hdonors

Tcm Name En

Prunus mume (Sieb.) Sieb. et Zucc.

Level1 Name

14.收涩药(17-17)

Level2 Name

2.歛肺涩肠(8-8)

Num H Donors

Drug Likeness

0.108

Num Hacceptors

Level1 Name En

astringent medicinal

Level2 Name En

lung-intestine astringent medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C)O)O)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C)O)O)O)O)O

Herb Alias Names

CHEMBL446488BDBM502601643-O-alpha-L-rhamnopyranosyl(1->6)-2''''-O-acetyl-beta-D-glucopyranoside[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate

Molecular Weight

652.160

Molecular Volume

386

Molecular Weight

653

Molecular Formula

C29H32O17

Molecular Formula

C29H32O17

Molecular Formula

C29H32O17

Num Rotatable Bonds

Molecular Polar Surface Area

272

Fda Maximum Daily Dose (Fdamdd)

0.008

Quantitative Estimate Of Drug Likeness（Qed）

0.108