Peribysin I

Details

• Internal ID: e6725484-42d6-47c0-954d-5eeb928ee2bf
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (4S,4aR,5S,7R,8aR,9aS)-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a,9,9a-octahydro-2H-benzo[f][1]benzofuran-4,7-diol
• InChI: InChI=1S/C15H24O4/c1-8-3-11(17)4-10-5-12-13(9(6-16)7-19-12)14(18)15(8,10)2/h8,10-12,14,16-18H,3-7H2,1-2H3/t8-,10+,11+,12-,14+,15+/m0/s1
• InChI Key: UIHVQASCZVFGGQ-FTILBUFSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	+	0.6712	67.12%
Blood Brain Barrier	+	0.7166	71.66%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5737	57.37%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9139	91.39%
OATP1B3 inhibitior	+	0.9754	97.54%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8618	86.18%
BSEP inhibitior	-	0.8643	86.43%
P-glycoprotein inhibitior	-	0.9385	93.85%
P-glycoprotein substrate	-	0.6054	60.54%
CYP3A4 substrate	+	0.5514	55.14%
CYP2C9 substrate	-	0.8030	80.30%
CYP2D6 substrate	-	0.7241	72.41%
CYP3A4 inhibition	-	0.7618	76.18%
CYP2C9 inhibition	-	0.9011	90.11%
CYP2C19 inhibition	-	0.8447	84.47%
CYP2D6 inhibition	-	0.9220	92.20%
CYP1A2 inhibition	-	0.8670	86.70%
CYP2C8 inhibition	-	0.8209	82.09%
CYP inhibitory promiscuity	-	0.7559	75.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4702	47.02%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8601	86.01%
Skin irritation	-	0.6439	64.39%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6580	65.80%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8652	86.52%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7372	73.72%
Acute Oral Toxicity (c)	III	0.4519	45.19%
Estrogen receptor binding	+	0.6309	63.09%
Androgen receptor binding	-	0.6639	66.39%
Thyroid receptor binding	+	0.6799	67.99%
Glucocorticoid receptor binding	-	0.4661	46.61%
Aromatase binding	-	0.5576	55.76%
PPAR gamma	-	0.6795	67.95%
Honey bee toxicity	-	0.8555	85.55%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9650	96.50%

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	94.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.44%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.17%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.08%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.22%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.99%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.06%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.30%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.00%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11623144
• LOTUS: LTS0211559
• wikiData: Q77379532