Jaborosalactone D

Details

• Internal ID: 562183c1-27fc-48b8-8d7c-6b279e7ec306
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (2R)-2-[(1S)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)CO
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)CO
• InChI: InChI=1S/C28H40O6/c1-15-12-22(34-25(32)18(15)14-29)16(2)19-7-8-20-17-13-24(31)28(33)10-5-6-23(30)27(28,4)21(17)9-11-26(19,20)3/h5-6,16-17,19-22,24,29,31,33H,7-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,24+,26+,27-,28-/m0/s1
• InChI Key: LDWRZKAVHDHGID-VZGLNVPESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₆
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.28248899 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.90

Synonyms

• Acnistoferin
• 19891-82-8
• (2R)-2-[(1S)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• (22R)-5,6beta,22,27-Tetrahydroxy-1-oxo-5alpha-ergosta-2,24-dien-26-oic acid delta-lactone
• NSC109439
• CHEMBL465480
• NSC329504
• AKOS040735420
• NSC-109439
• NSC-329504
• NCI60_000224

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.32%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.09%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	93.70%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.93%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.91%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.70%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.74%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.20%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.49%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.80%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.38%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.82%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.74%	86.33%
CHEMBL1871	P10275	Androgen Receptor	83.58%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.04%	95.89%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.97%	88.56%
CHEMBL226	P30542	Adenosine A1 receptor	82.46%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	82.26%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	81.38%	98.03%

Plants that contains it

• Vassobia breviflora
• Withania somnifera

Cross-Links

• PubChem: 268947
• LOTUS: LTS0125972
• wikiData: Q105150419