IngredientID 32570

Saponarin

C27H30O15

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Herb: 11Ingredient: 1Reference: 1Target: 9Links: 21

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32570
Core Entity Id: 39393
Source Entity Count: 1
Preferred Name: Saponarin
Name En
Pubchem Id: 441381
Smiles Canonical: c1([C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c(O[C@]([H])(O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])c([H])c(OC(c4c([H])c([H] )c(O[H])c([H])c4[H])=C([H])C5=O)c5c1O[H]
Molecular Formula: C27H30O15
Molecular Weight: 594.5220
Inchikey: HGUVPEBGCAVWID-KETMJRJWSA-N
Inchi: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
Isomeric Smiles: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Cas Id: 20310-89-8
Ob Score: 15.1408
Mol Logp: -2.4352
Num H Donors: 10
Num H Acceptors: 15
Num Rotatable Bonds: 6
Drug Likeness: 0.1420
Polar Surface Area: 256.0000
Molecular Volume: 350.0000
Alogp: -2.0000

Names

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

Name

Saponarin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Saponarin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Saponarin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Saponarin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Saponarin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Saponarin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Saponarin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

saponarin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

saponarin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

saponarin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

青黛

Role

TCM_name

Source

TCMBank

Preferred

Name

Isatis indigotica

Role

TCM_name2

Source

TCMBank

Preferred

Name

Indigo Naturalis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

20310-89-8

Role

alias

Source

itcmdb_public

Preferred

Name

20310-89-8

Role

alias

Source

TCMBank

Preferred

Name

20310-89-8

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-beta-L-mannofuranosyl)-beta-O-galactofuranosyl)oxy)-7-((6-deoxy-beta-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-7-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

Apigenin 6-C-glucosyl-7-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin 6-C-glucosyl-7-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50250468

Role

alias

Source

TCMBank

Preferred

Name

C08064

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL504279

Role

alias

Source

TCMBank

Preferred

Name

Isovitexin-7-O-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Isovitexin-7-O-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Isovitexin-7-O-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

Isovitexin-7-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Isovitexin-7-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Petrocomoside

Role

alias

Source

HERB_v2

Preferred

Name

Petrocomoside

Role

alias

Source

itcmdb_public

Preferred

Name

SAPONARIN [MI]

Role

alias

Source

HERB_v2

Preferred

Name

SAPONARIN [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Saponaretin-7-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Saponaretin-7-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Saponarin

Role

alias

Source

TCMBank

Preferred

Name

UNII-3081Z76OX9

Role

alias

Source

HERB_v2

Preferred

Name

UNII-3081Z76OX9

Role

alias

Source

itcmdb_public

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.

Saponarin_Qt青黛Isatis indigoticaIndigo Naturalis20310-89-84H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-beta-L-mannofuranosyl)-beta-O-galactofuranosyl)oxy)-7-((6-deoxy-beta-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-7-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromoneApigenin 6-C-glucosyl-7-O-glucosideBDBM50250468C08064CHEMBL504279Isovitexin-7-O-beta-D-glucopyranosideIsovitexin-7-O-glucosidePetrocomosideSAPONARIN [MI]Saponaretin-7-O-glucosideUNII-3081Z76OX92.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

20310-89-8

Herb

HBIN043104HBIN043105

Npass

NPC270136

Tcmid

19316

Tcmsp

MOL011114MOL011115MOL011337

Sym Map

SMIT00805SMIT12052

Tcm Id

1240

Pub Chem

441381442577484636593

Tcmbank

TCMBANKIN026796TCMBANKIN041189

Etcm Ingredient

saponarin

Itcmdb Generated

ITX-INGREDIENT-18D288190602

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1

Mol Wt

594.5220000000004

Cas Id

20310-89-8

Smiles

c1([C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c(O[C@]([H])(O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])c([H])c(OC(c4c([H])c([H] )c(O[H])c([H])c4[H])=C([H])C5=O)c5c1O[H]

37 Flag

C Count

Mol Log P

-2.4352

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

HGUVPEBGCAVWID-KETMJRJWSA-N

Ob Score

15.14084115.1408410415.1417.9177727.9177721527.918

Suppress

Tcm Name

青黛

Tcm Name2

Isatis indigotica

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Isatis indigotica/structure/saponarin.mol2

Num Hdonors

Tcm Name En

Indigo Naturalis

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.142

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O

Molecule Weight

418.38580.54

Num H Acceptors

Canonical Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O

Herb Alias Names

20310-89-8Isovitexin-7-O-glucosideSaponaretin-7-O-glucosidePetrocomosideisovitexin 7-O-glucosideIsovitexin-7-O-beta-D-glucopyranosideUNII-3081Z76OX9SAPONARIN [MI]Apigenin 6-C-glucosyl-7-O-glucoside

Molecular Weight

594.160

Molecular Volume

350

Molecular Weight

594.52595

Molecule Formula

C27H30O15

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Num Rotatable Bonds

Molecular Polar Surface Area

256

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.142