Peribysin G

Details

• Internal ID: 4b6f27bd-3af3-48ea-ae5e-07c0d7d81a27
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3aS,4S,4aR,5S,8aR,9aS)-3a-methoxy-4a,5-dimethyl-3-methylidene-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-ol
• SMILES (Canonical): CC1CCCC2C1(C(C3(C(C2)OCC3=C)OC)O)C
• SMILES (Isomeric): C[C@H]1CCC[C@H]2[C@@]1([C@@H]([C@@]3([C@H](C2)OCC3=C)OC)O)C
• InChI: InChI=1S/C16H26O3/c1-10-6-5-7-12-8-13-16(18-4,11(2)9-19-13)14(17)15(10,12)3/h10,12-14,17H,2,5-9H2,1,3-4H3/t10-,12+,13-,14-,15+,16+/m0/s1
• InChI Key: VDIGCVLEQGYSMH-LIADABEKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	+	0.7526	75.26%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5726	57.26%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9061	90.61%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8730	87.30%
P-glycoprotein inhibitior	-	0.8846	88.46%
P-glycoprotein substrate	-	0.7568	75.68%
CYP3A4 substrate	+	0.6028	60.28%
CYP2C9 substrate	-	0.6206	62.06%
CYP2D6 substrate	-	0.7203	72.03%
CYP3A4 inhibition	-	0.7516	75.16%
CYP2C9 inhibition	-	0.7885	78.85%
CYP2C19 inhibition	-	0.6894	68.94%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	-	0.5576	55.76%
CYP2C8 inhibition	+	0.4638	46.38%
CYP inhibitory promiscuity	-	0.7721	77.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5553	55.53%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.5894	58.94%
Skin irritation	-	0.6155	61.55%
Skin corrosion	-	0.9475	94.75%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6401	64.01%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	-	0.8314	83.14%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6402	64.02%
Acute Oral Toxicity (c)	III	0.5673	56.73%
Estrogen receptor binding	+	0.5666	56.66%
Androgen receptor binding	-	0.6053	60.53%
Thyroid receptor binding	+	0.6743	67.43%
Glucocorticoid receptor binding	+	0.7758	77.58%
Aromatase binding	+	0.5858	58.58%
PPAR gamma	-	0.6668	66.68%
Honey bee toxicity	-	0.8025	80.25%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9658	96.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL241	Q14432	Phosphodiesterase 3A	94.78%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.20%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.77%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.31%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.63%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.24%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.56%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.67%	98.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.59%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	82.12%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.76%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101727459
• LOTUS: LTS0215636
• wikiData: Q105284191