Penicisochroman C

Details

• Internal ID: 3ea4ecde-8c41-4ad8-87de-6c90cce8ed68
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (7S,9R)-9-hydroxy-7-methyl-2-propan-2-yl-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one
• InChI: InChI=1S/C15H18O4/c1-7(2)13-12(16)10-5-4-9-6-8(3)18-15(17)11(9)14(10)19-13/h4-5,7-8,13,15,17H,6H2,1-3H3/t8-,13?,15+/m0/s1
• InChI Key: AVYZYONEAKDESK-QQUOSSGYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (7S,9R)-9-hydroxy-7-methyl-2-propan-2-yl-7,9-dihydro-6H-furo(3,2-h)isochromen-3-one
• (7S,9R)-9-hydroxy-7-methyl-2-propan-2-yl-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one
• RefChem:171014
• CHEBI:205068
• (7S,9R)-9-hydroxy-7-methyl-2-propan-2-yl-7,9-dihydro-6H-uro[3,2-h]isochromen-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9640	96.40%
Caco-2	+	0.5271	52.71%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7476	74.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.9179	91.79%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9345	93.45%
P-glycoprotein inhibitior	-	0.8690	86.90%
P-glycoprotein substrate	-	0.7083	70.83%
CYP3A4 substrate	+	0.5177	51.77%
CYP2C9 substrate	-	0.6040	60.40%
CYP2D6 substrate	-	0.7624	76.24%
CYP3A4 inhibition	-	0.8693	86.93%
CYP2C9 inhibition	-	0.5481	54.81%
CYP2C19 inhibition	-	0.5898	58.98%
CYP2D6 inhibition	-	0.7892	78.92%
CYP1A2 inhibition	+	0.7662	76.62%
CYP2C8 inhibition	-	0.9691	96.91%
CYP inhibitory promiscuity	-	0.7880	78.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.3824	38.24%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.7531	75.31%
Skin irritation	-	0.7064	70.64%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6811	68.11%
Micronuclear	+	0.5559	55.59%
Hepatotoxicity	+	0.5135	51.35%
skin sensitisation	-	0.7414	74.14%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7664	76.64%
Acute Oral Toxicity (c)	I	0.4256	42.56%
Estrogen receptor binding	+	0.5598	55.98%
Androgen receptor binding	-	0.4907	49.07%
Thyroid receptor binding	-	0.6416	64.16%
Glucocorticoid receptor binding	+	0.6065	60.65%
Aromatase binding	-	0.5139	51.39%
PPAR gamma	-	0.5215	52.15%
Honey bee toxicity	-	0.8721	87.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9378	93.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.08%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.85%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.67%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.86%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	87.35%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.20%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	82.79%	93.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.57%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.25%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.56%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101515616
• LOTUS: LTS0215063
• wikiData: Q77421883