IngredientID 11799

Atractyloside g

C21H36O8

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 2Ingredient: 1Links: 2

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11799
Core Entity Id: 16284
Source Entity Count: 1
Preferred Name: Atractyloside g
Name En
Pubchem Id: 101831405
Smiles Canonical: CC12CCC(CC1C(=C)C(C(C2)O)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C21H36O8
Molecular Weight: 416.5110
Inchikey: LDPAVRBHBSJMIE-ZHHGUSBESA-N
Inchi: InChI=1S/C21H36O8/c1-10-12-7-11(5-6-21(12,4)8-13(23)15(10)24)20(2,3)29-19-18(27)17(26)16(25)14(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15-,16-,17+,18-,19+,21+/m1/s1
Isomeric Smiles: C[C@@]12CC[C@H](C[C@H]1C(=C)[C@H]([C@@H](C2)O)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -0.3142
Num H Donors: 6
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.3430
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Atractyloside G

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Atractyloside G

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Atractyloside G

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Atractyloside g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Atractyloside g

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

atractyloside g

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S,3R,4S,5S,6R)-2-(2-((2R,4aS,6R,7R,8aR)-6,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-[2-[(2R,4aS,6R,7R,8aR)-6,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

C17864

Role

alias

Source

HERB_v2

Preferred

Name

C17864

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:176947

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:176947

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4S,5S,6R)-2-(2-((2R,4aS,6R,7R,8aR)-6,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[2-[(2R,4aS,6R,7R,8aR)-6,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triolC17864CHEBI:176947

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017307

Npass

NPC209527

Tcmid

1979

Sym Map

SMIT14423

Tcm Id

6487

Pub Chem

10183140571448957

Tcmbank

TCMBANKIN040446

Etcm Ingredient

Atractyloside G

Itcmdb Generated

ITX-INGREDIENT-D709961E3A11

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H36O8/c1-10-12-7-11(5-6-21(12,4)8-13(23)15(10)24)20(2,3)29-19-18(27)17(26)16(25)14(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15-,16-,17+,18-,19+,21+/m1/s1

Mol Wt

416.5110000000001

Smiles

CC12CCC(CC1C(=C)C(C(C2)O)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O

Mol Log P

-0.3141999999999991

Version

v1,v2

In Ch Ikey

LDPAVRBHBSJMIE-ZHHGUSBESA-N

Suppress

Mol2 Path

/TCM_database/2007_3d_all/01979.mol2

Reference

4348

Num Hdonors

Drug Likeness

0.343

Num Hacceptors

Isomeric Smiles

C[C@@]12CC[C@H](C[C@H]1C(=C)[C@H]([C@@H](C2)O)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Canonical Smiles

CC12CCC(CC1C(=C)C(C(C2)O)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

(2S,3R,4S,5S,6R)-2-[2-[(2R,4aS,6R,7R,8aR)-6,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-(2-((2R,4aS,6R,7R,8aR)-6,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:176947C17864

Molecular Weight

416.240

Molecular Weight

416.5 g/mol

Molecule Formula

C21H36O8

Molecular Formula

C21H36O8

Molecular Formula

C21H36O8

Molecular Formula

C21H36O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.032

Quantitative Estimate Of Drug Likeness（Qed）

0.343