IngredientID 11795

Atractyloside c

C21H36O7

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Herb: 1Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11795
Core Entity Id: 16280
Source Entity Count: 1
Preferred Name: Atractyloside c
Name En
Pubchem Id: 101831401
Smiles Canonical: CC12CCC(CC1C(=C)CC(C2)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C21H36O7
Molecular Weight: 400.5120
Inchikey: SJMJJDCFAGFDRH-SZDWJZJPSA-N
Inchi: InChI=1S/C21H36O7/c1-11-7-13(23)9-21(4)6-5-12(8-14(11)21)20(2,3)28-19-18(26)17(25)16(24)15(10-22)27-19/h12-19,22-26H,1,5-10H2,2-4H3/t12-,13+,14+,15-,16-,17+,18-,19+,21+/m1/s1
Isomeric Smiles: C[C@@]12CC[C@H](C[C@H]1C(=C)C[C@@H](C2)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: 0.7150
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.4410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Atractyloside C

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Atractyloside C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Atractyloside C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Atractyloside C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Atractyloside c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Atractyloside c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

苍术(茅苍术)

Role

TCM_name

Source

TCMBank

Preferred

Name

CANG ZHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Swordlike Atractylodes

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-(2-((2R,4aS,6S,8aS)-6-hydroxy-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,6S,8aS)-6-hydroxy-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

C17860

Role

alias

Source

itcmdb_public

Preferred

Name

C17860

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:138837

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:138837

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

苍术(茅苍术)CANG ZHUSwordlike Atractylodes(2S,3R,4S,5S,6R)-2-(2-((2R,4aS,6S,8aS)-6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triolC17860CHEBI:138837

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017303

Tcmid

1976

Sym Map

SMIT14420

Tcm Id

6491

Pub Chem

10183140171448953

Tcmbank

TCMBANKIN048423

Etcm Ingredient

Atractyloside C

Itcmdb Generated

ITX-INGREDIENT-37DD7AA9902C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H36O7/c1-11-7-13(23)9-21(4)6-5-12(8-14(11)21)20(2,3)28-19-18(26)17(25)16(24)15(10-22)27-19/h12-19,22-26H,1,5-10H2,2-4H3/t12-,13+,14+,15-,16-,17+,18-,19+,21+/m1/s1

Mol Wt

400.5120000000001

Mol Log P

0.7149999999999996

Version

v1,v2

In Ch Ikey

SJMJJDCFAGFDRH-SZDWJZJPSA-N

Suppress

Tcm Name

苍术(茅苍术)

Tcm Name2

CANG ZHU

Mol2 Path

/TCM_database/2007_3d_all/01976.mol2

Reference

4348

Num Hdonors

Tcm Name En

Swordlike Atractylodes

Drug Likeness

0.441

Num Hacceptors

Isomeric Smiles

C[C@@]12CC[C@H](C[C@H]1C(=C)C[C@@H](C2)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)CC(C2)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,6S,8aS)-6-hydroxy-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,6S,8aS)-6-hydroxy-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:138837C17860

Molecular Weight

400.250

Molecular Weight

400.5 g/mol

Molecule Formula

C21H36O7

Molecular Formula

C21H36O7

Molecular Formula

C21H36O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.698

Quantitative Estimate Of Drug Likeness（Qed）

0.441