Cytosporone K

Details

• Internal ID: 6c31e756-4e81-467c-bf35-0e32484f3bf6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 7-(6,8-dihydroxy-3-oxo-1,4-dihydroisochromen-1-yl)heptan-2-yl acetate
• InChI: InChI=1S/C18H24O6/c1-11(23-12(2)19)6-4-3-5-7-16-18-13(9-17(22)24-16)8-14(20)10-15(18)21/h8,10-11,16,20-21H,3-7,9H2,1-2H3
• InChI Key: MIZVOLUGTGURAO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₆
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.15728848 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 15-acetoxycytosporone C
• CHEMBL595520

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8453	84.53%
Caco-2	+	0.6001	60.01%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7369	73.69%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9120	91.20%
OATP1B3 inhibitior	+	0.9053	90.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7326	73.26%
P-glycoprotein inhibitior	-	0.7124	71.24%
P-glycoprotein substrate	-	0.5777	57.77%
CYP3A4 substrate	+	0.6222	62.22%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.7966	79.66%
CYP3A4 inhibition	+	0.5681	56.81%
CYP2C9 inhibition	-	0.7504	75.04%
CYP2C19 inhibition	-	0.6811	68.11%
CYP2D6 inhibition	-	0.8183	81.83%
CYP1A2 inhibition	+	0.5946	59.46%
CYP2C8 inhibition	-	0.6354	63.54%
CYP inhibitory promiscuity	-	0.7062	70.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.8023	80.23%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.7569	75.69%
Skin irritation	-	0.7707	77.07%
Skin corrosion	-	0.9281	92.81%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4908	49.08%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.8920	89.20%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4700	47.00%
Acute Oral Toxicity (c)	III	0.4942	49.42%
Estrogen receptor binding	+	0.6975	69.75%
Androgen receptor binding	+	0.5914	59.14%
Thyroid receptor binding	-	0.5998	59.98%
Glucocorticoid receptor binding	+	0.6078	60.78%
Aromatase binding	-	0.5187	51.87%
PPAR gamma	+	0.6549	65.49%
Honey bee toxicity	-	0.8759	87.59%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5824	58.24%
Fish aquatic toxicity	+	0.9868	98.68%

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	99.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.86%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.74%	94.45%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.79%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.30%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	87.45%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.30%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.09%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.43%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	84.32%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.95%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.39%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.03%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.64%	93.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.45%	85.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.03%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46227398
• LOTUS: LTS0053180
• wikiData: Q77566262