Clavicorolide A

Details

• Internal ID: 1f090aa8-44cf-4e49-8948-17f99422da2c
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one
• InChI: InChI=1S/C15H22O4/c1-14(2)4-8-10(5-14)15(3,7-16)11-9(12(8)17)6-19-13(11)18/h8,10,12,16-17H,4-7H2,1-3H3/t8-,10+,12+,15-/m1/s1
• InChI Key: PPOQVDUBGKZVGB-RNLHFVIUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9836	98.36%
Caco-2	+	0.6531	65.31%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7166	71.66%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9092	90.92%
OATP1B3 inhibitior	+	0.9163	91.63%
MATE1 inhibitior	-	0.8212	82.12%
OCT2 inhibitior	-	0.7817	78.17%
BSEP inhibitior	-	0.6976	69.76%
P-glycoprotein inhibitior	-	0.9244	92.44%
P-glycoprotein substrate	-	0.8450	84.50%
CYP3A4 substrate	+	0.5529	55.29%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8794	87.94%
CYP3A4 inhibition	-	0.7830	78.30%
CYP2C9 inhibition	-	0.7436	74.36%
CYP2C19 inhibition	-	0.7883	78.83%
CYP2D6 inhibition	-	0.9124	91.24%
CYP1A2 inhibition	-	0.7208	72.08%
CYP2C8 inhibition	-	0.9232	92.32%
CYP inhibitory promiscuity	-	0.7742	77.42%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5351	53.51%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.7867	78.67%
Skin irritation	-	0.7003	70.03%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.5248	52.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.5493	54.93%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7876	78.76%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7329	73.29%
Acute Oral Toxicity (c)	III	0.5686	56.86%
Estrogen receptor binding	-	0.6181	61.81%
Androgen receptor binding	-	0.4846	48.46%
Thyroid receptor binding	+	0.5296	52.96%
Glucocorticoid receptor binding	+	0.6114	61.14%
Aromatase binding	-	0.6868	68.68%
PPAR gamma	-	0.6687	66.87%
Honey bee toxicity	-	0.8730	87.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9890	98.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.98%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.03%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.38%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.24%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.85%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.80%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	86.23%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.82%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.47%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.56%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.44%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25194989
• LOTUS: LTS0154197
• wikiData: Q77573060