IngredientID 37491

10-hydroxyligstroside

C25H32O13

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37491
Core Entity Id: 56346
Source Entity Count: 1
Preferred Name: 10-hydroxyligstroside
Name En
Pubchem Id: 14756316
Smiles Canonical: COC(=O)C1=COC(C(=CCO)C1CC(=O)OCCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C25H32O13
Molecular Weight: 540.5180
Inchikey: AHTRGGWSBFOEEG-HFLHEASMSA-N
Inchi: InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-6,12,16,18,20-22,24-28,30-32H,7-11H2,1H3/b15-6+/t16-,18+,20+,21-,22+,24-,25-/m0/s1
Isomeric Smiles: COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id: 35897-94-0
Ob Score: 19.8980
Mol Logp: -1.3674
Num H Donors: 6
Num H Acceptors: 13
Num Rotatable Bonds: 10
Drug Likeness: 0.1500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

10-Hydroxyligstroside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

10-Hydroxyligstroside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

10-Hydroxyligstroside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

10-hydroxyligstroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

10-hydroxyligstroside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

10-hydroxyligstroside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

10-hydroxyligstroside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

10-hydroxyligstroside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

10-hydroxyligstroside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

10-hydroxyligstroside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

35897-94-0

Role

alias

Source

HERB_v2

Preferred

Name

35897-94-0

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762759

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040762759

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl (2S,4S,E)-3-(2-hydroxyethylidene)-4-(2-(4-hydroxyphenethoxy)-2-oxoethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (2S,4S,E)-3-(2-hydroxyethylidene)-4-(2-(4-hydroxyphenethoxy)-2-oxoethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

NS00097610

Role

alias

Source

HERB_v2

Preferred

Name

NS00097610

Role

alias

Source

itcmdb_public

Preferred

Name

10-Hydroxyligustroside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

女贞子

Role

TCM_name

Source

TCMBank

Preferred

Name

NV ZHEN ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Glossy Privet Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

10-Hydroxyligstroside_Qt35897-94-0AKOS040762759Methyl (2S,4S,E)-3-(2-hydroxyethylidene)-4-(2-(4-hydroxyphenethoxy)-2-oxoethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylateNS0009761010-Hydroxyligustroside女贞子NV ZHEN ZIGlossy Privet Fruit

Cross References

Trusted external identifiers retained for this final record.

Cas

35897-94-0

Herb

HBIN000143HBIN000144HBIN000145

Npass

NPC82614

Tcmid

10323

Tcmsp

MOL005186MOL005187

Sym Map

SMIT00334SMIT06982SMIT20301

Tcm Id

9428

Pub Chem

14756316

Tcmbank

TCMBANKIN005477TCMBANKIN025983TCMBANKIN037460

Etcm Ingredient

10-hydroxyligstroside10-Hydroxyligustroside

Itcmdb Generated

ITX-INGREDIENT-46A67FCB5482ITX-INGREDIENT-67339B15C4EBITX-INGREDIENT-E254E4BB42D8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-6,12,16,18,20-22,24-28,30-32H,7-11H2,1H3/b15-6+/t16-,18+,20+,21-,22+,24-,25-/m0/s1

Mol Wt

540.5180000000003

Cas Id

35897-94-0

Mol Log P

-1.3674

Version

v1,v2

In Ch Ikey

AHTRGGWSBFOEEG-HFLHEASMSA-N

Ob Score

19.89819.89848419.8984844528.91428.91412128.91412139

Suppress

Tcm Name

女贞子

Tcm Name2

NV ZHEN ZI

Mol2 Path

/TCM_database/2007_3d_all/10324.mol2

Reference

660

Num Hdonors

Tcm Name En

Glossy Privet Fruit

Drug Likeness

0.15

Num Hacceptors

Isomeric Smiles

COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molecule Weight

378.41540.57

Canonical Smiles

COC(=O)C1=COC(C(=CCO)C1CC(=O)OCCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

35897-94-0AKOS040762759NS00097610Methyl (2S,4S,E)-3-(2-hydroxyethylidene)-4-(2-(4-hydroxyphenethoxy)-2-oxoethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate

Molecular Weight

540.180

Molecular Weight

378.41540.57

Molecule Formula

C25H32O13

Molecular Formula

C25H32O13

Molecular Formula

C25H32O13

Molecular Formula

C25H32O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.937

Quantitative Estimate Of Drug Likeness（Qed）

0.150