IngredientID 11591

Asclepin

C31H42O10

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: 1Ingredient: 1Target: 1Links: 2

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11591
Core Entity Id: 16052
Source Entity Count: 1
Preferred Name: Asclepin
Name En
Pubchem Id: 441844
Smiles Canonical: CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)OC(=O)C
Molecular Formula: C31H42O10
Molecular Weight: 574.6670
Inchikey: OXKMZIABKYHLAR-SVDYBJNLSA-N
Inchi: InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1
Isomeric Smiles: C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C
Cas Id
Ob Score
Mol Logp: 2.5715
Num H Donors: 2
Num H Acceptors: 10
Num Rotatable Bonds: 3
Drug Likeness: 0.2940
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Asclepin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Asclepin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Asclepin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

asclepin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2alpha,3beta,5alpha)-3-((3-O-Acetyl-4,6-dideoxy-D-erythro-hexopyranos-2-ulos-1-yl)oxy) card-20(22)-enolide

Role

alias

Source

HERB_v2

Preferred

Name

(2alpha,3beta,5alpha)-3-((3-O-Acetyl-4,6-dideoxy-D-erythro-hexopyranos-2-ulos-1-yl)oxy) card-20(22)-enolide

Role

alias

Source

itcmdb_public

Preferred

Name

3'-O-Acetylcalotropin

Role

alias

Source

itcmdb_public

Preferred

Name

3'-O-Acetylcalotropin

Role

alias

Source

HERB_v2

Preferred

Name

36573-63-4

Role

alias

Source

itcmdb_public

Preferred

Name

36573-63-4

Role

alias

Source

HERB_v2

Preferred

Name

Asclepiadin

Role

alias

Source

HERB_v2

Preferred

Name

Asclepiadin

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 4897521

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 4897521

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:2867

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2867

Role

alias

Source

HERB_v2

Preferred

Name

Calotropin, 3'-O-acetyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Calotropin, 3'-O-acetyl-

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 253-110-8

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 253-110-8

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

莲生桂子花

Role

TCM_name

Source

TCMBank

Preferred

Name

LIAN SHENG GUI ZI HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bloodflower Milkweed

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2alpha,3beta,5alpha)-3-((3-O-Acetyl-4,6-dideoxy-D-erythro-hexopyranos-2-ulos-1-yl)oxy) card-20(22)-enolide3'-O-Acetylcalotropin36573-63-4AsclepiadinBRN 4897521CHEBI:2867Calotropin, 3'-O-acetyl-EINECS 253-110-8[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate莲生桂子花LIAN SHENG GUI ZI HUABloodflower Milkweed

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017041

Npass

NPC91

Tcmid

1844

Tcm Id

209956588

Pub Chem

441844

Tcmbank

TCMBANKIN005189TCMBANKIN052029

Etcm Ingredient

Asclepin

Itcmdb Generated

ITX-INGREDIENT-EFB37B730247ITX-INGREDIENT-E52569077953

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1

Mol Wt

574.6670000000004

Smiles

CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)OC(=O)C

Mol Log P

2.5715

In Ch Ikey

OXKMZIABKYHLAR-SVDYBJNLSA-N

Tcm Name

莲生桂子花

Tcm Name2

LIAN SHENG GUI ZI HUA

Mol2 Path

/TCM_database/2003_3d_all/663.mol2

Reference

658, 661

Num Hdonors

Tcm Name En

Bloodflower Milkweed

Drug Likeness

0.294

Num Hacceptors

Isomeric Smiles

C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C

Canonical Smiles

CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)OC(=O)C

Herb Alias Names

Asclepiadin3'-O-Acetylcalotropin36573-63-4CHEBI:2867EINECS 253-110-8Calotropin, 3'-O-acetyl-BRN 4897521(2alpha,3beta,5alpha)-3-((3-O-Acetyl-4,6-dideoxy-D-erythro-hexopyranos-2-ulos-1-yl)oxy) card-20(22)-enolide[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate

Molecular Weight

574.280

Molecular Weight

574.7 g/mol

Molecular Formula

C31H42O10

Molecular Formula

C31H42O10

Molecular Formula

C31H42O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.903

Quantitative Estimate Of Drug Likeness（Qed）

0.278