Chlamydosporol

Details

• Internal ID: 458455d3-6d78-4e9b-836b-3d26b3285eb2
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (8S)-7-hydroxy-4-methoxy-7,8-dimethyl-5,8-dihydropyrano[4,3-b]pyran-2-one
• InChI: InChI=1S/C11H14O5/c1-6-10-7(5-15-11(6,2)13)8(14-3)4-9(12)16-10/h4,6,13H,5H2,1-3H3/t6-,11?/m0/s1
• InChI Key: HHOYYCAQWHQFFV-OCAOPBLFSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL1651324
• SCHEMBL31229454

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9631	96.31%
Caco-2	+	0.7017	70.17%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7138	71.38%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9593	95.93%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9034	90.34%
P-glycoprotein inhibitior	-	0.9180	91.80%
P-glycoprotein substrate	-	0.7453	74.53%
CYP3A4 substrate	+	0.5388	53.88%
CYP2C9 substrate	-	0.6057	60.57%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.7852	78.52%
CYP2C9 inhibition	-	0.8206	82.06%
CYP2C19 inhibition	-	0.7121	71.21%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	+	0.5934	59.34%
CYP2C8 inhibition	-	0.8971	89.71%
CYP inhibitory promiscuity	-	0.8528	85.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.6881	68.81%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8626	86.26%
Skin irritation	-	0.7470	74.70%
Skin corrosion	-	0.9714	97.14%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5699	56.99%
skin sensitisation	-	0.8819	88.19%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.4926	49.26%
Acute Oral Toxicity (c)	III	0.4632	46.32%
Estrogen receptor binding	-	0.5268	52.68%
Androgen receptor binding	-	0.5804	58.04%
Thyroid receptor binding	-	0.5583	55.83%
Glucocorticoid receptor binding	-	0.6443	64.43%
Aromatase binding	-	0.6557	65.57%
PPAR gamma	+	0.6281	62.81%
Honey bee toxicity	-	0.8579	85.79%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	+	0.9187	91.87%

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	97.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.34%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.99%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.50%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.28%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.85%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.76%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.48%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.10%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.48%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.68%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.52%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.49%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.36%	85.30%
CHEMBL340	P08684	Cytochrome P450 3A4	80.92%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53319537
• LOTUS: LTS0020480
• wikiData: Q104403135