IngredientID 27445

Neoschaftoside

C26H28O14

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27445
Core Entity Id: 33692
Source Entity Count: 1
Preferred Name: Neoschaftoside
Name En
Pubchem Id: 133562575
Smiles Canonical: C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
Molecular Formula: C26H28O14
Molecular Weight: 564.4960
Inchikey: MMDUKUSNQNWVET-LQYCTPBQSA-N
Inchi: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1
Isomeric Smiles: C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.7543
Num H Donors: 10
Num H Acceptors: 14
Num Rotatable Bonds: 4
Drug Likeness: 0.1690
Polar Surface Area: 247.0000
Molecular Volume: 340.0000
Alogp: -2.0000

Names

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

Name

Neoschaftoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Neoschaftoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neoschaftoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

neoschaftoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

61328-41-4

Role

alias

Source

HERB_v2

Preferred

Name

61328-41-4

Role

alias

Source

itcmdb_public

Preferred

Name

C10110

Role

alias

Source

HERB_v2

Preferred

Name

C10110

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:7513

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:7513

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID901317427

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID901317427

Role

alias

Source

HERB_v2

Preferred

Name

Neoshaftoside

Role

alias

Source

itcmdb_public

Preferred

Name

Neoshaftoside

Role

alias

Source

HERB_v2

Preferred

Name

apigenin 6-C-beta-D-glucopyranosyl-8-C-beta-L-arabinopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

apigenin 6-C-beta-D-glucopyranosyl-8-C-beta-L-arabinopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Vicenin iii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

vicenin III

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

59914-91-9

Role

alias

Source

itcmdb_public

Preferred

Name

6-C-Glucopyranosyl-8-C-beta-D-xylopyranosylapigenin

Role

alias

Source

HERB_v2

Preferred

Name

6-C-Glucosyl-8-C-xylosylapigenin

Role

alias

Source

HERB_v2

Preferred

Name

6-beta-D-glucopyranosyl-8-beta-D-xylopyranosylapigenin

Role

alias

Source

itcmdb_public

Preferred

Name

Vicenin 3

Role

alias

Source

HERB_v2

Preferred

Name

Vicenin-3

Role

alias

Source

itcmdb_public

Preferred

Name

Isocorymboside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

isocorymboside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

LMPK12110208

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one61328-41-4C10110CHEBI:7513DTXSID901317427Neoshaftosideapigenin 6-C-beta-D-glucopyranosyl-8-C-beta-L-arabinopyranosideVicenin iii5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one59914-91-96-C-Glucopyranosyl-8-C-beta-D-xylopyranosylapigenin6-C-Glucosyl-8-C-xylosylapigenin6-beta-D-glucopyranosyl-8-beta-D-xylopyranosylapigeninVicenin 3Vicenin-3IsocorymbosideLMPK12110208

Cross References

Trusted external identifiers retained for this final record.

Cas

83856-66-0

Herb

HBIN036728HBIN047907HBIN030609

Tcmid

1544939361

Tcm Id

3456

Pub Chem

13356257544261918595844257664

Tcmbank

TCMBANKIN036948TCMBANKIN005214TCMBANKIN026935

Etcm Ingredient

Neoschaftoside

Itcmdb Generated

ITX-INGREDIENT-DF5429585DB2

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-2

In Ch I

InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1

Mol Wt

564.4960000000004

Smiles

C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O

37 Flag

C Count

Mol Log P

-1.7543

N Count

O Count

P Count

S Count

In Ch Ikey

MMDUKUSNQNWVET-LQYCTPBQSA-N

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/紫花地丁/structure/neoschaftoside.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.169

Num Hacceptors

Isomeric Smiles

C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O

Num H Acceptors

Canonical Smiles

C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O

Herb Alias Names

61328-41-4NeoshaftosideCHEBI:75135,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-oneapigenin 6-C-beta-D-glucopyranosyl-8-C-beta-L-arabinopyranoside5,7-dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)chromen-4-oneC10110DTXSID9013174275,7-dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)chromen-4-one

Molecular Weight

564.150

Molecular Volume

340

Molecular Weight

564.5 g/mol

Molecular Formula

C26H28O14

Molecular Formula

C26H28O14

Molecular Formula

C26H28O14

Num Rotatable Bonds

Molecular Polar Surface Area

247

Fda Maximum Daily Dose (Fdamdd)

0.012

Quantitative Estimate Of Drug Likeness（Qed）

0.169