IngredientID 22464

Isocarlinoside

C26H28O15

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22464
Core Entity Id: 28154
Source Entity Count: 1
Preferred Name: Isocarlinoside
Name En
Pubchem Id: 179685
Smiles Canonical: c12c(OC(c3c([H])c(O[H])c(O[H])c([H])c3[H])=C([H])C1=O)c([C@]4([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O4)c(O[H])c([C@]5([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H] )(O[H])C([H])([H])O5)c2O[H]
Molecular Formula: C26H28O15
Molecular Weight: 580.4950
Inchikey: WYYFCTVKFALPQV-VYUBKLCTSA-N
Inchi: InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
Isomeric Smiles: C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.0487
Num H Donors: 11
Num H Acceptors: 15
Num Rotatable Bonds: 4
Drug Likeness: 0.1480
Polar Surface Area: 267.0000
Molecular Volume: 342.0000
Alogp: -2.0000

Names

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

Name

Isocarlinoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isocarlinoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isocarlinoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isocarlinoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

isocarlinoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

isocarlinoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

紫花地丁

Role

TCM_name

Source

TCMBank

Preferred

Name

Viola yedoensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylluteolin

Role

alias

Source

HERB_v2

Preferred

Name

6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylluteolin

Role

alias

Source

itcmdb_public

Preferred

Name

83151-90-0

Role

alias

Source

itcmdb_public

Preferred

Name

83151-90-0

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761874

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761874

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:75566

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75566

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001317456

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001317456

Role

alias

Source

HERB_v2

Preferred

Name

HY-N8803

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8803

Role

alias

Source

HERB_v2

Preferred

Name

Isocarlinoside

Role

alias

Source

SymMap_v2

Preferred

Name

Isocarlinoside

Role

alias

Source

TCMBank

Preferred

Name

LMPK12110489

Role

alias

Source

SymMap_v2

Preferred

Name

LMPK12110489

Role

alias

Source

TCMBank

Preferred

Name

Luteolin-6-C-arabinoside-8-C-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

luteolin 6-C-arabinoside 8-C-glucoside

Role

alias

Source

HERB_v2

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.

紫花地丁Viola yedoensis2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylluteolin83151-90-0AKOS040761874CHEBI:75566DTXSID001317456HY-N8803LMPK12110489Luteolin-6-C-arabinoside-8-C-glucosideluteolin 6-C-arabinoside 8-C-glucoside2.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.

Herb

HBIN030551

Tcmid

11303

Sym Map

SMIT16007

Tcm Id

3508

Pub Chem

179685215761824425792673802481

Tcmbank

TCMBANKIN043639

Etcm Ingredient

isocarlinoside

Itcmdb Generated

ITX-INGREDIENT-6AD331D15179

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1

Mol Wt

580.4950000000005

Smiles

c12c(OC(c3c([H])c(O[H])c(O[H])c([H])c3[H])=C([H])C1=O)c([C@]4([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O4)c(O[H])c([C@]5([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H] )(O[H])C([H])([H])O5)c2O[H]

37 Flag

C Count

Mol Log P

-2.0487

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

WYYFCTVKFALPQV-VYUBKLCTSA-N

Suppress

Tcm Name

紫花地丁

Mol2 Path

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

Reference

4393

Num Hdonors

Tcm Name En

Viola yedoensis

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.148

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O

Num H Acceptors

Canonical Smiles

C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O

Herb Alias Names

6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylluteolin83151-90-02-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-oneCHEBI:75566DTXSID001317456HY-N8803AKOS040761874luteolin 6-C-arabinoside 8-C-glucosideLuteolin-6-C-arabinoside-8-C-glucoside

Molecular Weight

580.140

Molecular Volume

342

Molecular Weight

580

Molecule Formula

C26H28O15

Molecular Formula

C26H28O15

Molecular Formula

C26H28O15

Molecular Formula

C26H28O15

Num Rotatable Bonds

Molecular Polar Surface Area

267

Fda Maximum Daily Dose (Fdamdd)

0.004

Quantitative Estimate Of Drug Likeness（Qed）

0.148