Spiroleptosphol T1

Details

• Internal ID: c9f00d47-af7f-4894-9922-d89642fb77dd
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1S,2R,3R,5R,6S,9R)-2,3-dihydroxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one
• InChI: InChI=1S/C15H18O5/c1-3-4-5-6-9-7-8-10-11-15(9,13(17)19-10)12(16)14(2,18)20-11/h3-12,16,18H,1-2H3/b4-3+,6-5+/t9-,10+,11+,12+,14-,15-/m1/s1
• InChI Key: YLMAGAQAYKUZNT-SNOOIOOMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.68
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9418	94.18%
Caco-2	-	0.6314	63.14%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6258	62.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8777	87.77%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8562	85.62%
P-glycoprotein inhibitior	-	0.8863	88.63%
P-glycoprotein substrate	-	0.8204	82.04%
CYP3A4 substrate	+	0.5783	57.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8572	85.72%
CYP3A4 inhibition	-	0.8032	80.32%
CYP2C9 inhibition	-	0.9579	95.79%
CYP2C19 inhibition	-	0.8891	88.91%
CYP2D6 inhibition	-	0.9465	94.65%
CYP1A2 inhibition	-	0.9186	91.86%
CYP2C8 inhibition	-	0.9126	91.26%
CYP inhibitory promiscuity	-	0.9212	92.12%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4409	44.09%
Eye corrosion	-	0.9577	95.77%
Eye irritation	-	0.9719	97.19%
Skin irritation	-	0.5396	53.96%
Skin corrosion	-	0.8148	81.48%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7650	76.50%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7315	73.15%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6679	66.79%
Nephrotoxicity	+	0.4894	48.94%
Acute Oral Toxicity (c)	III	0.4132	41.32%
Estrogen receptor binding	+	0.7020	70.20%
Androgen receptor binding	-	0.4896	48.96%
Thyroid receptor binding	-	0.5327	53.27%
Glucocorticoid receptor binding	-	0.4658	46.58%
Aromatase binding	-	0.5218	52.18%
PPAR gamma	+	0.6513	65.13%
Honey bee toxicity	-	0.8540	85.40%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8438	84.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	95.73%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.08%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.05%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.44%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	82.12%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682648
• LOTUS: LTS0271246
• wikiData: Q105350185