Peribysin D

Details

• Internal ID: 4c6d52e2-c3ff-42e7-b7bc-4605de526eb6
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,2R,3S,7R,9S)-2,3-dimethyl-10,14-dioxatetracyclo[7.5.1.02,7.012,15]pentadec-12(15)-ene
• InChI: InChI=1S/C15H22O2/c1-9-4-3-5-11-6-12-13-10(7-16-12)8-17-14(13)15(9,11)2/h9,11-12,14H,3-8H2,1-2H3/t9-,11+,12-,14-,15+/m0/s1
• InChI Key: JNYRITJWRVKNCG-BLSOKALJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• (1R,2R,3S,7R,9S)-2,3-Dimethyl-10,14-dioxatetracyclo[7.5.1.02,7.012,15]pentadec-12(15)-ene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.9407	94.07%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4404	44.04%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9076	90.76%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8532	85.32%
P-glycoprotein inhibitior	-	0.8724	87.24%
P-glycoprotein substrate	-	0.8168	81.68%
CYP3A4 substrate	+	0.5410	54.10%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.7257	72.57%
CYP3A4 inhibition	-	0.8476	84.76%
CYP2C9 inhibition	-	0.8623	86.23%
CYP2C19 inhibition	-	0.6683	66.83%
CYP2D6 inhibition	-	0.9114	91.14%
CYP1A2 inhibition	-	0.6171	61.71%
CYP2C8 inhibition	-	0.8144	81.44%
CYP inhibitory promiscuity	-	0.6596	65.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4389	43.89%
Eye corrosion	-	0.9744	97.44%
Eye irritation	+	0.5340	53.40%
Skin irritation	-	0.7792	77.92%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.5664	56.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3798	37.98%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5926	59.26%
skin sensitisation	-	0.6475	64.75%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5658	56.58%
Acute Oral Toxicity (c)	III	0.5729	57.29%
Estrogen receptor binding	+	0.6390	63.90%
Androgen receptor binding	-	0.5962	59.62%
Thyroid receptor binding	-	0.5622	56.22%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6179	61.79%
PPAR gamma	-	0.5515	55.15%
Honey bee toxicity	-	0.8960	89.60%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9619	96.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.97%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.97%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.99%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	88.52%	98.10%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.34%	95.58%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.51%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	86.24%	95.38%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.08%	96.38%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.70%	98.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.65%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.08%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.78%	95.56%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.06%	99.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.03%	97.14%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.19%	94.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11333790
• LOTUS: LTS0014795
• wikiData: Q77310162