IngredientID 25264

(+)-lyoniresinol-2alpha-o-beta-d-glucopyranoside

C28H38O13

Relationship Network

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Herb: 8Ingredient: 1Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25264
Core Entity Id: 31275
Source Entity Count: 1
Preferred Name: (+)-lyoniresinol-2alpha-o-beta-d-glucopyranoside
Name En
Pubchem Id: 56671845
Smiles Canonical: [C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@@]2([H])[C@]([H])(c3c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c3[H])c(c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c4[H])c4C( [H])([H])[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Molecular Formula: C28H38O13
Molecular Weight: 582.5990
Inchikey: PQQRNPDHSJDAGV-OOMNAYAOSA-N
Inchi: InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19+,20+,23+,25-,26+,28+/m0/s1
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -0.1386
Num H Donors: 7
Num H Acceptors: 13
Num Rotatable Bonds: 10
Drug Likeness: 0.1960
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(+)-Lyoniresinol-2alpha-O-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Lyoniresinol-2alpha-O-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(+)-lyoniresinol-2alpha-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-lyoniresinol-2alpha-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

滇白珠树

Role

TCM_name

Source

TCMBank

Preferred

Name

DIAN BAI ZHU SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yunnan Wintergreen

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3S,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50349825

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50349825

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:67412

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67412

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1813178

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1813178

Role

alias

Source

HERB_v2

Preferred

Name

Q27135874

Role

alias

Source

HERB_v2

Preferred

Name

Q27135874

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

滇白珠树DIAN BAI ZHU SHUYunnan Wintergreen(2R,3S,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinolBDBM50349825CHEBI:67412CHEMBL1813178Q27135874

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN034023

Npass

NPC145979

Tcmid

1324331465

Pub Chem

56671845

Tcmbank

TCMBANKIN017521

Etcm Ingredient

(+)-Lyoniresinol-2alpha-O-beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-65DB968A1ACFITX-INGREDIENT-B2D7F6236F5E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19+,20+,23+,25-,26+,28+/m0/s1

Mol Wt

582.5990000000005

Smiles

[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@@]2([H])[C@]([H])(c3c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c3[H])c(c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c4[H])c4C( [H])([H])[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

Mol Log P

-0.1386000000000003

In Ch Ikey

PQQRNPDHSJDAGV-OOMNAYAOSA-N

Tcm Name

滇白珠树

Tcm Name2

DIAN BAI ZHU SHU

Mol2 Path

/TCM_database/2003_3d_all/5044.mol2

Reference

664

Num Hdonors

Tcm Name En

Yunnan Wintergreen

Drug Likeness

0.196

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

Canonical Smiles

COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)O)O)O

Herb Alias Names

CHEMBL1813178CHEBI:67412(2R,3S,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinolBDBM50349825Q27135874

Molecular Weight

582.230

Molecular Formula

C28H38O13

Molecular Formula

C28H38O13

Molecular Formula

C28H38O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.104

Quantitative Estimate Of Drug Likeness（Qed）

0.196