Microsphaeropsin A

Details

• Internal ID: 3f483e46-3a34-4201-b17e-223e4b2515d3
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3aS,4S,4aS,5R,8S,9aS)-4a,5-dimethyl-3-methylidene-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-3a,4,8-triol
• InChI: InChI=1S/C15H22O4/c1-8-4-5-11(16)10-6-12-15(18,9(2)7-19-12)13(17)14(8,10)3/h6,8,11-13,16-18H,2,4-5,7H2,1,3H3/t8-,11+,12+,13+,14+,15-/m1/s1
• InChI Key: WSTNGTJRUMVECZ-UJLMXNMRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9789	97.89%
Caco-2	-	0.6343	63.43%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6087	60.87%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9221	92.21%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6552	65.52%
BSEP inhibitior	-	0.9654	96.54%
P-glycoprotein inhibitior	-	0.9301	93.01%
P-glycoprotein substrate	-	0.7901	79.01%
CYP3A4 substrate	+	0.5782	57.82%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.7829	78.29%
CYP3A4 inhibition	-	0.8323	83.23%
CYP2C9 inhibition	-	0.7914	79.14%
CYP2C19 inhibition	-	0.8045	80.45%
CYP2D6 inhibition	-	0.8743	87.43%
CYP1A2 inhibition	-	0.6853	68.53%
CYP2C8 inhibition	-	0.8186	81.86%
CYP inhibitory promiscuity	-	0.8544	85.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4899	48.99%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9437	94.37%
Skin irritation	-	0.5313	53.13%
Skin corrosion	-	0.8990	89.90%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6718	67.18%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.8295	82.95%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6563	65.63%
Acute Oral Toxicity (c)	III	0.4774	47.74%
Estrogen receptor binding	-	0.5074	50.74%
Androgen receptor binding	-	0.4950	49.50%
Thyroid receptor binding	+	0.5642	56.42%
Glucocorticoid receptor binding	+	0.6786	67.86%
Aromatase binding	+	0.6044	60.44%
PPAR gamma	-	0.6776	67.76%
Honey bee toxicity	-	0.9131	91.31%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9370	93.70%

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	94.96%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.06%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.59%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.91%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.18%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.05%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23730555
• LOTUS: LTS0203082
• wikiData: Q77490564