IngredientID 1932

Secologanin dimethyl acetal

C19H30O11

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1932
Core Entity Id: 5336
Source Entity Count: 1
Preferred Name: Secologanin dimethyl acetal
Name En
Pubchem Id: 14192587
Smiles Canonical: C([H])(OC([H])([H])[H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])=C([H])[H])[C@]([H])(O[C@]([H])(O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])OC([H])=C1C(OC([ H])([H])[H])=O
Molecular Formula: C19H30O11
Molecular Weight: 434.4380
Inchikey: HUVIXLWRQSMCLN-PXRCHJMLSA-N
Inchi: InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3
Isomeric Smiles: COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OC
Cas Id: 77988-07-9
Ob Score: 22.5938
Mol Logp: -1.3565
Num H Donors: 4
Num H Acceptors: 11
Num Rotatable Bonds: 9
Drug Likeness: 0.1930
Polar Surface Area: 153.0000
Molecular Volume: 281.0000
Alogp: -2.0000

Names

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

Name

2H-Pyran-5-Carboxylic Acid, 4-(2,2-Dimethoxyethyl)-3-Ethenyl-2-(Beta-D-Glucopyranosyloxy)-3,4-Dihydro-, Methyl Ester, (2S,3R,4S)-

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

2H-Pyran-5-Carboxylic Acid, 4-(2,2-Dimethoxyethyl)-3-Ethenyl-2-(Beta-D-Glucopyranosyloxy)-3,4-Dihydro-, Methyl Ester, (2S,3R,4S)-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2H-Pyran-5-carboxylic acid, 4-(2,2-dimethoxyethyl)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-, methyl ester, (2S,3R,4S)-

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2h-pyran-5-carboxylic acid,4-(2,2-dimethoxyethyl)-3-ethenyl-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-,methyl ester,(2s,3r,4s)-

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2h-pyran-5-carboxylic acid,4-(2,2-dimethoxyethyl)-3-ethenyl-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-,methyl ester,(2s,3r,4s)-

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Secologanin Dimethyl Acetal

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Secologanin dimethyl acetal

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Secologanin dimethyl acetal

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

secologanin dimethylacetal

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

secologanin dimethylacetal

Role

preferred

Source

TCMBank

Preferred

Yes

Name

金银花

Role

TCM_name

Source

TCMBank

Preferred

Name

Lonicera japonica

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lonicera confuse

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4S,5R,6S)-4-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

(4S,5R,6S)-4-(2,2-dimethoxyethyl)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

2H-Pyran-5-carboxylic acid, 4-(2,2-dimethoxyethyl)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-, methyl ester, (2S,3R,4S)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-Pyran-5-carboxylic acid, 4-(2,2-dimethoxyethyl)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-, methyl ester, (2S,3R,4S)-

Role

alias

Source

itcmdb_public

Preferred

Name

77988-07-9

Role

alias

Source

HERB_v2

Preferred

Name

77988-07-9

Role

alias

Source

TCMBank

Preferred

Name

77988-07-9

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762323

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762323

Role

alias

Source

HERB_v2

Preferred

Name

B0005-458182

Role

alias

Source

itcmdb_public

Preferred

Name

B0005-458182

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL464473

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL464473

Role

alias

Source

itcmdb_public

Preferred

Name

DA-57771

Role

alias

Source

itcmdb_public

Preferred

Name

DA-57771

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60228642

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60228642

Role

alias

Source

HERB_v2

Preferred

Name

FS-9260

Role

alias

Source

HERB_v2

Preferred

Name

FS-9260

Role

alias

Source

itcmdb_public

Preferred

Name

HY-126407

Role

alias

Source

HERB_v2

Preferred

Name

HY-126407

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (4S,5R,6S)-4-(2,2-dimethoxyethyl)-5-ethenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-pyran-3-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

methyl (4S,5R,6S)-4-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2H-Pyran-5-Carboxylic Acid, 4-(2,2-Dimethoxyethyl)-3-Ethenyl-2-(Beta-D-Glucopyranosyloxy)-3,4-Dihydro-, Methyl Ester, (2S,3R,4S)-2h-pyran-5-carboxylic acid,4-(2,2-dimethoxyethyl)-3-ethenyl-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-,methyl ester,(2s,3r,4s)-secologanin dimethylacetal金银花Lonicera japonicaLonicera confuse(4S,5R,6S)-4-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester(4S,5R,6S)-4-(2,2-dimethoxyethyl)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester77988-07-9AKOS040762323B0005-458182CHEMBL464473DA-57771DTXSID60228642FS-9260HY-126407methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylatemethyl (4S,5R,6S)-4-(2,2-dimethoxyethyl)-5-ethenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-pyran-3-carboxylatemethyl (4S,5R,6S)-4-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

77988-07-9

Herb

HBIN005706HBIN043576

Npass

NPC44840

Tcmid

19609

Tcmsp

MOL003015

Sym Map

SMIT05159SMIT26737

Pub Chem

14192587157140

Tcmbank

TCMBANKIN009324TCMBANKIN021684

Etcm Ingredient

secologanin dimethylacetal

Itcmdb Generated

ITX-INGREDIENT-1252BF430F00ITX-INGREDIENT-5F626AED6701ITX-INGREDIENT-E58DBF28B71A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3/t9-,10+,12-,14-,15+,16-,18+,19+/m1/s1

Mol Wt

434.4380000000002

Cas Id

77988-07-9

Smiles

C([H])(OC([H])([H])[H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])=C([H])[H])[C@]([H])(O[C@]([H])(O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])OC([H])=C1C(OC([ H])([H])[H])=OCOC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OC

37 Flag

C Count

Mol Log P

-1.356499999999997

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

HUVIXLWRQSMCLN-PXRCHJMLSA-NHUVIXLWRQSMCLN-UHFFFAOYSA-N

Ob Score

22.59383722.5938374522.594

Suppress

Tcm Name

金银花

Tcm Name2

Lonicera japonica

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/secologanin dimethylacetal.mol2

Num Hdonors

Tcm Name En

Lonicera confuse

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.193

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OCCOC(C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C)OC

Molecule Weight

434.49

Num H Acceptors

Canonical Smiles

COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OC

Herb Alias Names

B0005-458182

Molecular Weight

434.180

Molecular Volume

281

Molecular Weight

434434.43

Molecular Formula

C19H30O11

Molecular Formula

C19H30O11

Molecular Formula

C19H30O11

Num Rotatable Bonds

Molecular Polar Surface Area

153

Fda Maximum Daily Dose (Fdamdd)

0.034

Quantitative Estimate Of Drug Likeness（Qed）

0.193