IngredientID 10199

Aloinoside b

C27H32O13

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Herb: 5Ingredient: 1Target: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10199
Core Entity Id: 14499
Source Entity Count: 1
Preferred Name: Aloinoside b
Name En
Pubchem Id: 153274520
Smiles Canonical: CC1C(C(C(C(O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3C5C(C(C(C(O5)CO)O)O)O)C=CC=C4O)O)O)O
Molecular Formula: C27H32O13
Molecular Weight: 564.5400
Inchikey: BUPDVJFRVYWYEV-SGAFVUFDSA-N
Inchi: InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C([C@H]3[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=CC=C4O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.0394
Num H Donors: 9
Num H Acceptors: 13
Num Rotatable Bonds: 5
Drug Likeness: 0.1910
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Aloinoside B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Aloinoside B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Aloinoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Aloinoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

aloinoside b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(10R)-1,8-Dihydroxy-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-3-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)methyl)-9,10-dihydroanthracen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

(10R)-1,8-Dihydroxy-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-3-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)methyl)-9,10-dihydroanthracen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

(10R)-3-(((6-Deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-9(10H)-anthracenone

Role

alias

Source

itcmdb_public

Preferred

Name

(10R)-3-(((6-Deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-9(10H)-anthracenone

Role

alias

Source

HERB_v2

Preferred

Name

10-Deoxyaloinoside D

Role

alias

Source

itcmdb_public

Preferred

Name

10-Deoxyaloinoside D

Role

alias

Source

HERB_v2

Preferred

Name

11-o-Rhamnosylaloin B

Role

alias

Source

itcmdb_public

Preferred

Name

11-o-Rhamnosylaloin B

Role

alias

Source

HERB_v2

Preferred

Name

11006-91-0

Role

alias

Source

itcmdb_public

Preferred

Name

11006-91-0

Role

alias

Source

HERB_v2

Preferred

Name

23W95EU5SK

Role

alias

Source

itcmdb_public

Preferred

Name

23W95EU5SK

Role

alias

Source

HERB_v2

Preferred

Name

9(10H)-Anthracenone, 3-(((6-deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-, (10R)-

Role

alias

Source

HERB_v2

Preferred

Name

9(10H)-Anthracenone, 3-(((6-deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-, (10R)-

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50120490

Role

alias

Source

TCMBank

Preferred

Name

BDBM50120490

Role

alias

Source

SymMap_v2

Preferred

Name

C17780

Role

alias

Source

TCMBank

Preferred

Name

C17780

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:81332

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:81332

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL3617996

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL3617996

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL3617996

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3617996

Role

alias

Source

HERB_v2

Preferred

Name

UNII-23W95EU5SK

Role

alias

Source

HERB_v2

Preferred

Name

UNII-23W95EU5SK

Role

alias

Source

itcmdb_public

Preferred

Name

Aloin,ban; (10s)-form,1''-o-alpha-l-rhamnopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

aloin,ban; (10s)-form,1''-o-alpha-l-rhamnopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Aloinoside A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Aloinoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

aloinoside a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(10S)-1,8-Dihydroxy-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-3-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)-10H-anthracen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

(10S)-1,8-dihydroxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

(10S)-3-(((6-Deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-9(10H)-anthracenone

Role

alias

Source

itcmdb_public

Preferred

Name

56645-88-6

Role

alias

Source

itcmdb_public

Preferred

Name

9(10H)-Anthracenone, 3-(((6-deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-, (10S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Aloinoside

Role

alias

Source

itcmdb_public

Preferred

Name

C17779

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:81331

Role

alias

Source

SymMap_v2

Preferred

Name

LYY9W25GAJ

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-LYY9W25GAJ

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(10R)-1,8-Dihydroxy-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-3-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)methyl)-9,10-dihydroanthracen-9-one(10R)-3-(((6-Deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-9(10H)-anthracenone10-Deoxyaloinoside D11-o-Rhamnosylaloin B11006-91-023W95EU5SK9(10H)-Anthracenone, 3-(((6-deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-, (10R)-BDBM50120490C17780CHEBI:81332CHEMBL3617996UNII-23W95EU5SKAloin,ban; (10s)-form,1''-o-alpha-l-rhamnopyranosideAloinoside A(10S)-1,8-Dihydroxy-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-3-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)-10H-anthracen-9-one(10S)-1,8-dihydroxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one(10S)-3-(((6-Deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-9(10H)-anthracenone56645-88-69(10H)-Anthracenone, 3-(((6-deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-, (10S)-AloinosideC17779CHEBI:81331LYY9W25GAJUNII-LYY9W25GAJ

Cross References

Trusted external identifiers retained for this final record.

Cas

56645-88-6

Herb

HBIN015316HBIN015314HBIN015315

Npass

NPC53139NPC263125

Tcmid

2380123802

Sym Map

SMIT01896SMIT01897

Tcm Id

698569876986

Pub Chem

1532745203133244617399846173997

Tcmbank

TCMBANKIN019393TCMBANKIN017099TCMBANKIN021454

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1

Mol Wt

564.5400000000004

Smiles

CC1C(C(C(C(O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3C5C(C(C(C(O5)CO)O)O)O)C=CC=C4O)O)O)O

Mol Log P

-2.039399999999999

Version

v1,v2

In Ch Ikey

BUPDVJFRVYWYEV-SGAFVUFDSA-N

Suppress

Num Hdonors

Drug Likeness

0.191

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C([C@H]3[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=CC=C4O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3C5C(C(C(C(O5)CO)O)O)O)C=CC=C4O)O)O)O

Herb Alias Names

11006-91-010-Deoxyaloinoside D11-o-Rhamnosylaloin B23W95EU5SKCHEMBL3617996(10R)-1,8-Dihydroxy-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-3-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)methyl)-9,10-dihydroanthracen-9-one(10R)-3-(((6-Deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-9(10H)-anthracenone9(10H)-Anthracenone, 3-(((6-deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-, (10R)-UNII-23W95EU5SK

Molecular Weight

564.5 g/mol

Molecular Formula

C27H32O13

Molecular Formula

C27H32O13

Num Rotatable Bonds