Peribysin E

Details

• Internal ID: e1b04979-07d2-420b-992c-9113c69f6fb6
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1S,2S,2'R,3aS,5R,7S,7aR)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,5-diol
• InChI: InChI=1S/C16H26O4/c1-9-5-12(17)6-11-7-16(13(18)15(9,11)3)10(2)8-20-14(16)19-4/h9,11-14,17-18H,2,5-8H2,1,3-4H3/t9-,11+,12+,13-,14+,15+,16-/m0/s1
• InChI Key: DPWCUVYOCYYGGY-WNBCDBCBSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (1S,2S,2'R,3As,5R,7S,7aR)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,5-diol
• (1S,2S,2'R,3aS,5R,7S,7aR)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro(3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane)-1,5-diol
• RefChem:171721
• (1R,2R,2'S,3aR,5S,7R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro(3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane)-1,5-diol
• CHEBI:214739

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9824	98.24%
Caco-2	+	0.6888	68.88%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5499	54.99%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7887	78.87%
P-glycoprotein inhibitior	-	0.8909	89.09%
P-glycoprotein substrate	-	0.6128	61.28%
CYP3A4 substrate	+	0.5943	59.43%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7655	76.55%
CYP3A4 inhibition	-	0.6991	69.91%
CYP2C9 inhibition	-	0.8365	83.65%
CYP2C19 inhibition	-	0.8541	85.41%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	-	0.6572	65.72%
CYP2C8 inhibition	-	0.6917	69.17%
CYP inhibitory promiscuity	-	0.8684	86.84%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5730	57.30%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.7304	73.04%
Skin irritation	-	0.6516	65.16%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5912	59.12%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8265	82.65%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4624	46.24%
Acute Oral Toxicity (c)	III	0.2946	29.46%
Estrogen receptor binding	-	0.4783	47.83%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6439	64.39%
Glucocorticoid receptor binding	+	0.6508	65.08%
Aromatase binding	+	0.5937	59.37%
PPAR gamma	-	0.6964	69.64%
Honey bee toxicity	-	0.7087	70.87%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9815	98.15%

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	94.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.00%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.78%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.36%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.78%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.86%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.08%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11196805
• LOTUS: LTS0133598
• wikiData: Q77497310