Spiroleptosphol

Details

• Internal ID: 39542fce-aacf-4fd7-9648-4251d045ec37
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (4R,5R,6R,7R,10R)-10-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
• InChI: InChI=1S/C19H28O5/c1-5-11(2)10-12(3)6-7-14-8-9-15(20)17(22)19(14)16(21)13(4)24-18(19)23/h6-9,11-12,14-17,20-22H,4-5,10H2,1-3H3/b7-6+/t11-,12+,14-,15-,16+,17+,19+/m1/s1
• InChI Key: FCZKZHGNJNETSF-YTZRTTPESA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₅
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.19367399 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• spirolephtoshol
• CHEMBL486248

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9275	92.75%
Caco-2	-	0.6617	66.17%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.3701	37.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8274	82.74%
OATP1B3 inhibitior	+	0.9205	92.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7679	76.79%
P-glycoprotein inhibitior	-	0.8825	88.25%
P-glycoprotein substrate	-	0.6961	69.61%
CYP3A4 substrate	+	0.5551	55.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8299	82.99%
CYP3A4 inhibition	-	0.6962	69.62%
CYP2C9 inhibition	-	0.8424	84.24%
CYP2C19 inhibition	-	0.7914	79.14%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.6990	69.90%
CYP2C8 inhibition	-	0.8822	88.22%
CYP inhibitory promiscuity	-	0.7736	77.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5472	54.72%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9606	96.06%
Skin irritation	-	0.5172	51.72%
Skin corrosion	-	0.8786	87.86%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7333	73.33%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.7304	73.04%
skin sensitisation	-	0.6021	60.21%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5647	56.47%
Acute Oral Toxicity (c)	III	0.5618	56.18%
Estrogen receptor binding	+	0.6507	65.07%
Androgen receptor binding	+	0.5430	54.30%
Thyroid receptor binding	+	0.6569	65.69%
Glucocorticoid receptor binding	+	0.5842	58.42%
Aromatase binding	+	0.6060	60.60%
PPAR gamma	+	0.6435	64.35%
Honey bee toxicity	-	0.8114	81.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9861	98.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.61%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.94%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.93%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.28%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.91%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.66%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.29%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.41%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.69%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.82%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.67%	100.00%
CHEMBL268	P43235	Cathepsin K	82.28%	96.85%
CHEMBL226	P30542	Adenosine A1 receptor	80.89%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44561069
• LOTUS: LTS0191282
• wikiData: Q77518460