Futronolide

Details

• Internal ID: d657104b-186e-41ce-9eda-ef714e280353
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (4R,5aS,9aS)-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
• SMILES (Canonical): CC1(CCCC2(C1CC(C3=C2C(=O)OC3)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1C[C@H](C3=C2C(=O)OC3)O)(C)C
• InChI: InChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)11(14)7-10(16)9-8-18-13(17)12(9)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,15+/m1/s1
• InChI Key: XELPMDBBGYBGEI-ZETOZRRWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL511167

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8743	87.43%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7906	79.06%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.7154	71.54%
P-glycoprotein inhibitior	-	0.8643	86.43%
P-glycoprotein substrate	-	0.9210	92.10%
CYP3A4 substrate	+	0.5824	58.24%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.8520	85.20%
CYP2C9 inhibition	-	0.7000	70.00%
CYP2C19 inhibition	-	0.8123	81.23%
CYP2D6 inhibition	-	0.9243	92.43%
CYP1A2 inhibition	-	0.8277	82.77%
CYP2C8 inhibition	-	0.8528	85.28%
CYP inhibitory promiscuity	-	0.9336	93.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5133	51.33%
Eye corrosion	-	0.9854	98.54%
Eye irritation	+	0.5421	54.21%
Skin irritation	-	0.6145	61.45%
Skin corrosion	-	0.9477	94.77%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6471	64.71%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5607	56.07%
skin sensitisation	-	0.7393	73.93%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5251	52.51%
Acute Oral Toxicity (c)	III	0.4838	48.38%
Estrogen receptor binding	-	0.5869	58.69%
Androgen receptor binding	-	0.5343	53.43%
Thyroid receptor binding	-	0.5192	51.92%
Glucocorticoid receptor binding	-	0.5491	54.91%
Aromatase binding	-	0.7692	76.92%
PPAR gamma	-	0.5825	58.25%
Honey bee toxicity	-	0.8179	81.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9812	98.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.40%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.47%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.00%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.69%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.14%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.27%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.15%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.10%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.65%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.97%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.49%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.99%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	80.45%	97.79%

Plants that contains it

• Cinnamodendron dinisii

Cross-Links

• PubChem: 12309998
• LOTUS: LTS0247463
• wikiData: Q105326419