Preclavulone A

Details

• Internal ID: bbbe603a-55ea-40e0-9844-e23352970c38
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: (E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
• InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,15-18H,2-5,8,11-14H2,1H3,(H,22,23)/b9-6+,10-7+/t17-,18-/m1/s1
• InChI Key: KRSYJESLBARMQB-AHGIBZPUSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.09
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	-	0.7037	70.37%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8241	82.41%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	-	0.4534	45.34%
OATP1B3 inhibitior	+	0.9286	92.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7438	74.38%
P-glycoprotein inhibitior	-	0.6574	65.74%
P-glycoprotein substrate	-	0.8171	81.71%
CYP3A4 substrate	-	0.5424	54.24%
CYP2C9 substrate	-	0.7587	75.87%
CYP2D6 substrate	-	0.9092	90.92%
CYP3A4 inhibition	-	0.9028	90.28%
CYP2C9 inhibition	-	0.9475	94.75%
CYP2C19 inhibition	-	0.9064	90.64%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.8859	88.59%
CYP2C8 inhibition	-	0.8454	84.54%
CYP inhibitory promiscuity	-	0.9649	96.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7161	71.61%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.8931	89.31%
Skin irritation	+	0.7163	71.63%
Skin corrosion	-	0.7625	76.25%
Ames mutagenesis	-	0.8454	84.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6742	67.42%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6445	64.45%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7591	75.91%
Acute Oral Toxicity (c)	III	0.6440	64.40%
Estrogen receptor binding	+	0.8295	82.95%
Androgen receptor binding	-	0.5769	57.69%
Thyroid receptor binding	-	0.4922	49.22%
Glucocorticoid receptor binding	+	0.8508	85.08%
Aromatase binding	-	0.6428	64.28%
PPAR gamma	+	0.6832	68.32%
Honey bee toxicity	-	0.9771	97.71%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9857	98.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.88%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	96.84%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.28%	99.17%
CHEMBL1781	P11387	DNA topoisomerase I	94.31%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.14%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.77%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	87.48%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.84%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.07%	97.25%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.14%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102092026
• LOTUS: LTS0189697
• wikiData: Q105145208