Arbusclin D

Details

• Internal ID: e1c3680d-d5b0-4029-a320-0a60e7fc26dd
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
• SMILES (Canonical): CC12CCCC(C1C3C(=C(C(=O)O3)CO)CC2)(C)O
• SMILES (Isomeric): C[C@]12CCC[C@@]([C@@H]1[C@@H]3C(=C(C(=O)O3)CO)CC2)(C)O
• InChI: InChI=1S/C15H22O4/c1-14-5-3-6-15(2,18)12(14)11-9(4-7-14)10(8-16)13(17)19-11/h11-12,16,18H,3-8H2,1-2H3/t11-,12+,14+,15+/m0/s1
• InChI Key: VHSOLPPARHTCAY-CTHBEMJXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.60

Synonyms

• 145613-48-5
• (+)-4-epi-Arbusclin D
• 4-epi-arbusclin D
• CHEMBL478776
• 4alpha,12-Dihydroxyeudesm-7(11)-eno-13,6alpha-lactone
• 4beta,12-Dihydroxyeudesm-7(11)-eno-13,6alpha-lactone
• DTXSID00932655
• (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
• 4alpha,12-dihydroxy-eudesm-7(11)-eno-13,6alpha-lactone
• 9-Hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-b]furan-2(4H)-one
• Naphtho(1,2-b)furan-2(4H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-9-hyddroxy-3-(hydroxymethyl)-5a,9-dimethyl-, (5aR-(5aalpha,9alpha,9abeta,9balpha))-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.21%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.65%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.23%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.88%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.35%	97.79%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.10%	93.99%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.13%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.95%	92.62%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.17%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	82.05%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.25%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.26%	86.33%

Plants that contains it

• Artemisia arbuscula
• Maackia amurensis
• Senna garrettiana

Cross-Links

• PubChem: 3035762
• LOTUS: LTS0248465
• wikiData: Q105251140