Cytosporin N

Details

• Internal ID: 00b2ce50-2046-487e-ab3e-6524332bc5d0
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 7-[(1aR,2S,4aR,7R,8aS)-4-ethyl-2,7-dihydroxy-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromen-3-yl]hept-6-en-2-one
• InChI: InChI=1S/C20H30O5/c1-5-13-14(10-8-6-7-9-12(2)21)16(23)18-20(25-18)11-15(22)19(3,4)24-17(13)20/h8,10,15-18,22-23H,5-7,9,11H2,1-4H3/t15-,16+,17-,18-,20+/m1/s1
• InChI Key: WTSHULBYFBRCMQ-LYYGHALDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9790	97.90%
Caco-2	+	0.5345	53.45%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5605	56.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8371	83.71%
OATP1B3 inhibitior	+	0.9780	97.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5989	59.89%
P-glycoprotein inhibitior	-	0.8489	84.89%
P-glycoprotein substrate	-	0.5180	51.80%
CYP3A4 substrate	+	0.6375	63.75%
CYP2C9 substrate	-	0.8182	81.82%
CYP2D6 substrate	-	0.8025	80.25%
CYP3A4 inhibition	-	0.6636	66.36%
CYP2C9 inhibition	-	0.8396	83.96%
CYP2C19 inhibition	-	0.8311	83.11%
CYP2D6 inhibition	-	0.9185	91.85%
CYP1A2 inhibition	-	0.8059	80.59%
CYP2C8 inhibition	-	0.7159	71.59%
CYP inhibitory promiscuity	-	0.8552	85.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6225	62.25%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9836	98.36%
Skin irritation	-	0.5334	53.34%
Skin corrosion	-	0.9151	91.51%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7198	71.98%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.7253	72.53%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5675	56.75%
Acute Oral Toxicity (c)	III	0.5326	53.26%
Estrogen receptor binding	+	0.7151	71.51%
Androgen receptor binding	+	0.6030	60.30%
Thyroid receptor binding	+	0.6750	67.50%
Glucocorticoid receptor binding	+	0.8049	80.49%
Aromatase binding	+	0.5414	54.14%
PPAR gamma	+	0.6206	62.06%
Honey bee toxicity	-	0.8456	84.56%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9240	92.40%

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	97.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.87%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.99%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.88%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.03%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.19%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.94%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.87%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.10%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.72%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.53%	90.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.01%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683197
• LOTUS: LTS0143313
• wikiData: Q105312771