IngredientID 52088

Ligustroside

C25H32O12

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 52088
Core Entity Id: 95099
Source Entity Count: 1
Preferred Name: Ligustroside
Name En
Pubchem Id: 10392063
Smiles Canonical: CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O
Molecular Formula: C25H32O12
Molecular Weight: 524.5190
Inchikey: GMQXOLRKJQWPNB-FAWHCFPASA-N
Inchi: InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1
Isomeric Smiles: C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O
Cas Id
Ob Score: 15.9217
Mol Logp: -0.3398
Num H Donors: 5
Num H Acceptors: 12
Num Rotatable Bonds: 9
Drug Likeness: 0.2100
Polar Surface Area: 181.0000
Molecular Volume: 335.0000
Alogp: 0.0000

Names

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

Name

Ligustroside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Methyl (4S,5E,6S)-5-Ethylidene-4-[2-[2-(4-Hydroxyphenyl)Ethoxy]-2-Oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4H-Pyran-3-Carboxylate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(8Z)-Ligustroside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(8z)-ligustroside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(8z)-ligustroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ligustroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ligustroside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ligustroside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ligustroside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ligustroside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ligustroside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Methyl (4S,5E,6S)-5-Ethylidene-4-[2-[2-(4-Hydroxyphenyl)Ethoxy]-2-Oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4H-Pyran-3-Carboxylate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Methyl (4s,5e,6s)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Methyl (4s,5e,6s)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ligstroside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ligustroside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ligustroside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ligustroside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

暴马子

Role

TCM_name

Source

TCMBank

Preferred

Name

BAO MA ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Amur Lilac

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2H-PYRAN-4-ACETIC ACID, 3-ETHYLIDENE-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-, 2-(4-HYDROXYPHENYL)ETHYL ESTER, (2S,3E,4S)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-PYRAN-4-ACETIC ACID, 3-ETHYLIDENE-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-, 2-(4-HYDROXYPHENYL)ETHYL ESTER, (2S,3E,4S)-

Role

alias

Source

itcmdb_public

Preferred

Name

35897-92-8

Role

alias

Source

itcmdb_public

Preferred

Name

35897-92-8

Role

alias

Source

HERB_v2

Preferred

Name

83S9SA69C5

Role

alias

Source

itcmdb_public

Preferred

Name

83S9SA69C5

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:149585

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:149585

Role

alias

Source

HERB_v2

Preferred

Name

Ligusroside

Role

alias

Source

HERB_v2

Preferred

Name

Ligusroside

Role

alias

Source

itcmdb_public

Preferred

Name

Ligustroside

Role

alias

Source

itcmdb_public

Preferred

Name

Ligustroside

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (4S,5Z,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (4S,5Z,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-83S9SA69C5

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-83S9SA69C5

Role

alias

Source

HERB_v2

Preferred

Name

ligstroside

Role

alias

Source

itcmdb_public

Preferred

Name

ligstroside

Role

alias

Source

HERB_v2

Preferred

Name

methyl (2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Ligustroside_QtMethyl (4S,5E,6S)-5-Ethylidene-4-[2-[2-(4-Hydroxyphenyl)Ethoxy]-2-Oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4H-Pyran-3-Carboxylate(8Z)-Ligustrosideligstroside暴马子BAO MA ZIAmur Lilac2H-PYRAN-4-ACETIC ACID, 3-ETHYLIDENE-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-, 2-(4-HYDROXYPHENYL)ETHYL ESTER, (2S,3E,4S)-35897-92-883S9SA69C5CHEBI:149585LigusrosideMethyl (4S,5Z,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylateUNII-83S9SA69C5methyl (2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas

35897-92-8

Herb

HBIN013712HBIN013910HBIN033173HBIN033207HBIN033208HBIN035029

Npass

NPC169398NPC202549

Tcmid

12822128232385432653

Tcmsp

MOL005184MOL005185

Sym Map

SMIT01914SMIT06980SMIT06981

Tcm Id

2976

Pub Chem

10392063103960231413685964426827272793375492723

Tcmbank

TCMBANKIN009109TCMBANKIN026366TCMBANKIN043246TCMBANKIN059407

Etcm Ingredient

ligustrosidemethyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Itcmdb Generated

ITX-INGREDIENT-30D283F82E0CITX-INGREDIENT-B265FC58F0DAITX-INGREDIENT-F417E388D1E9

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16-,18+,20+,21-,22+,24-,25-/m0/s1

Mol Wt

524.5190000000003

Smiles

CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O

37 Flag

C Count

Mol Log P

-0.3397999999999992

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

GMQXOLRKJQWPNB-FAWHCFPASA-NGMQXOLRKJQWPNB-MVVLSVRYSA-N

Ob Score

15.9217206615.92172115.92227.63327.633124927.633125

Suppress

Tcm Name

暴马子

Tcm Name2

BAO MA ZI

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/女贞子/3D/ligustroside.mol2/TCM_database/2007_3d_all/12829.mol2

Reference

4175

Num Hdonors

Tcm Name En

Amur Lilac

Num H Donors

Drug Likeness

0.21

Num Hacceptors

Isomeric Smiles

C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)OC/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O

Molecule Weight

362.41524.57

Num H Acceptors

Canonical Smiles

CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O

Herb Alias Names

Methyl (4S,5Z,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Molecular Weight

524.190

Molecular Volume

335

Molecular Weight

524.5 g/mol524.51524.51 g/mol; 524.5 g/mol

Molecule Formula

C25H32O12

Molecular Formula

C25H32O12

Molecular Formula

C25H32O12

Molecular Formula

C25H32O12

Num Rotatable Bonds

Molecular Polar Surface Area

181

Fda Maximum Daily Dose (Fdamdd)

0.1470.716

Quantitative Estimate Of Drug Likeness（Qed）

0.210