IngredientID 16198

Daphylloside

C19H26O12

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16198
Core Entity Id: 21173
Source Entity Count: 1
Preferred Name: Daphylloside
Name En
Pubchem Id: 21602024
Smiles Canonical: CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Formula: C19H26O12
Molecular Weight: 446.4050
Inchikey: YSOBQIMODQOGKQ-HOZAMIDDSA-N
Inchi: InChI=1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1
Isomeric Smiles: CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.6875
Num H Donors: 5
Num H Acceptors: 12
Num Rotatable Bonds: 6
Drug Likeness: 0.2110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Daphylloside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Daphylloside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Daphylloside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Daphylloside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Daphylloside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

鸡屎藤

Role

TCM_name

Source

TCMBank

Preferred

Name

JI SHI TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Fevervine

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyra

Role

alias

Source

HERB_v2

Preferred

Name

(1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyra

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

14260-99-2

Role

alias

Source

HERB_v2

Preferred

Name

14260-99-2

Role

alias

Source

itcmdb_public

Preferred

Name

ASPERULOSIDIC ACID METHYL ESTER

Role

alias

Source

HERB_v2

Preferred

Name

ASPERULOSIDICACIDMETHYLESTER

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:182720

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:182720

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3937733

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3937733

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL9057631

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL9057631

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

asperulosidic acid methyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

daphylloside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

鸡屎藤JI SHI TENGFevervine(1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyra(1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester14260-99-2ASPERULOSIDIC ACID METHYL ESTERASPERULOSIDICACIDMETHYLESTERCHEBI:182720CHEMBL3937733SCHEMBL9057631methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN022697HBIN017142

Npass

NPC23288

Tcmid

465835519

Sym Map

SMIT23307

Pub Chem

21602024

Tcmbank

TCMBANKIN040857TCMBANKIN059040

Etcm Ingredient

Daphylloside

Itcmdb Generated

ITX-INGREDIENT-20801FFF62C7ITX-INGREDIENT-7E36EC4DAE8FITX-INGREDIENT-FFDF33DCAEF7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1

Mol Wt

446.4050000000001

Smiles

CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

Mol Log P

-2.687499999999996

Version

In Ch Ikey

YSOBQIMODQOGKQ-HOZAMIDDSA-N

Suppress

Tcm Name

鸡屎藤

Tcm Name2

JI SHI TENG

Mol2 Path

/TCM_database/2007_3d_all/04659.mol2

Reference

1521, 2561, 4238

Num Hdonors

Tcm Name En

Fevervine

Drug Likeness

0.211

Num Hacceptors

Isomeric Smiles

CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

Canonical Smiles

CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

Herb Alias Names

14260-99-2ASPERULOSIDIC ACID METHYL ESTER(1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl estermethyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate(1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyraSCHEMBL9057631CHEMBL3937733ASPERULOSIDICACIDMETHYLESTERCHEBI:182720

Molecular Weight

446.140

Molecular Weight

446.4 g/mol

Molecular Formula

C19H26O12

Molecular Formula

C19H26O12

Molecular Formula

C19H26O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.020

Quantitative Estimate Of Drug Likeness（Qed）

0.211