Zosteropenilline A

Details

• Internal ID: 61536358-5c2b-4463-80ff-bbff78f727d6
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one
• InChI: InChI=1S/C15H22O3/c1-9-3-4-10-11(14(9)17)5-7-15(2)13(10)12(16)6-8-18-15/h5,7,9-11,13-14,17H,3-4,6,8H2,1-2H3/t9-,10-,11+,13-,14+,15-/m0/s1
• InChI Key: SXWHMODLLRVTPT-FYNNSYDNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.6958	69.58%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7522	75.22%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9179	91.79%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6352	63.52%
BSEP inhibitior	-	0.8122	81.22%
P-glycoprotein inhibitior	-	0.9473	94.73%
P-glycoprotein substrate	-	0.8226	82.26%
CYP3A4 substrate	+	0.6287	62.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7964	79.64%
CYP3A4 inhibition	-	0.7824	78.24%
CYP2C9 inhibition	-	0.8449	84.49%
CYP2C19 inhibition	-	0.7995	79.95%
CYP2D6 inhibition	-	0.9510	95.10%
CYP1A2 inhibition	-	0.6084	60.84%
CYP2C8 inhibition	-	0.8359	83.59%
CYP inhibitory promiscuity	-	0.9490	94.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5625	56.25%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9737	97.37%
Skin irritation	-	0.6395	63.95%
Skin corrosion	-	0.9274	92.74%
Ames mutagenesis	-	0.6778	67.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6471	64.71%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	-	0.7929	79.29%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6531	65.31%
Acute Oral Toxicity (c)	III	0.5110	51.10%
Estrogen receptor binding	-	0.5619	56.19%
Androgen receptor binding	-	0.5348	53.48%
Thyroid receptor binding	+	0.5531	55.31%
Glucocorticoid receptor binding	+	0.6241	62.41%
Aromatase binding	-	0.7343	73.43%
PPAR gamma	-	0.6926	69.26%
Honey bee toxicity	-	0.8372	83.72%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8563	85.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.57%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.93%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.50%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.81%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.29%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.71%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.09%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.15%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590437
• LOTUS: LTS0221020
• wikiData: Q105263370