Marasmal C

Details

• Internal ID: 569dd42a-ede2-4b59-b0a0-eee774d88cce
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde
• InChI: InChI=1S/C15H20O5/c1-13(2)5-3-6-14-10(11(17)20-12(14)18)9(8-16)4-7-15(13,14)19/h4,8,10-11,17,19H,3,5-7H2,1-2H3/t10-,11+,14-,15-/m1/s1
• InChI Key: NIPAEGROZOLOHL-BAESOJJISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.6599	65.99%
Blood Brain Barrier	+	0.5105	51.05%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8276	82.76%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.8657	86.57%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5147	51.47%
BSEP inhibitior	-	0.7811	78.11%
P-glycoprotein inhibitior	-	0.9268	92.68%
P-glycoprotein substrate	-	0.7845	78.45%
CYP3A4 substrate	+	0.5922	59.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8745	87.45%
CYP3A4 inhibition	-	0.6573	65.73%
CYP2C9 inhibition	-	0.9114	91.14%
CYP2C19 inhibition	-	0.9340	93.40%
CYP2D6 inhibition	-	0.9507	95.07%
CYP1A2 inhibition	-	0.8374	83.74%
CYP2C8 inhibition	-	0.9138	91.38%
CYP inhibitory promiscuity	-	0.9250	92.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5047	50.47%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9519	95.19%
Skin irritation	+	0.5814	58.14%
Skin corrosion	-	0.8871	88.71%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7534	75.34%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6586	65.86%
skin sensitisation	-	0.7253	72.53%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.5746	57.46%
Acute Oral Toxicity (c)	I	0.7332	73.32%
Estrogen receptor binding	-	0.4764	47.64%
Androgen receptor binding	+	0.6811	68.11%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5349	53.49%
Aromatase binding	-	0.4884	48.84%
PPAR gamma	-	0.5502	55.02%
Honey bee toxicity	-	0.9095	90.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9950	99.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.79%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.19%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.98%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.06%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.50%	94.75%
CHEMBL2581	P07339	Cathepsin D	86.19%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.89%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.17%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.20%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.80%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.79%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71609159
• LOTUS: LTS0270128
• wikiData: Q77567568