Penifulvin B

Details

• Internal ID: 955c7b84-a5bf-43ff-abf0-5e50741effe6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,4S,8R,10R,11S,14S)-10-(hydroxymethyl)-8,10-dimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
• InChI: InChI=1S/C15H20O5/c1-13(7-16)6-14(2)5-10(17)19-12-15(14)8(11(18)20-12)3-4-9(13)15/h8-9,12,16H,3-7H2,1-2H3/t8-,9-,12-,13-,14-,15-/m0/s1
• InChI Key: JDYIPAACNVDCTH-FBDMWJDESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (1R,4S,8R,10R,11S,14S)-10-(hydroxymethyl)-8,10-dimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
• (1R,4S,8R,10R,11S,14S)-10-(hydroxymethyl)-8,10-dimethyl-3,5-dioxatetracyclo(6.5.1.04,14.011,14)tetradecane-2,6-dione
• RefChem:171097
• 919092-96-9
• CHEMBL511779
• CHEBI:202096

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9378	93.78%
Caco-2	+	0.6884	68.84%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7520	75.20%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.8330	83.30%
OATP1B3 inhibitior	+	0.9118	91.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5467	54.67%
BSEP inhibitior	-	0.8860	88.60%
P-glycoprotein inhibitior	-	0.8882	88.82%
P-glycoprotein substrate	-	0.8488	84.88%
CYP3A4 substrate	+	0.5711	57.11%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8368	83.68%
CYP3A4 inhibition	-	0.8936	89.36%
CYP2C9 inhibition	-	0.8927	89.27%
CYP2C19 inhibition	-	0.9288	92.88%
CYP2D6 inhibition	-	0.9535	95.35%
CYP1A2 inhibition	-	0.8898	88.98%
CYP2C8 inhibition	-	0.8344	83.44%
CYP inhibitory promiscuity	-	0.9889	98.89%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6891	68.91%
Eye corrosion	-	0.9738	97.38%
Eye irritation	-	0.7683	76.83%
Skin irritation	-	0.7683	76.83%
Skin corrosion	-	0.9124	91.24%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7089	70.89%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9217	92.17%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5313	53.13%
Acute Oral Toxicity (c)	III	0.6167	61.67%
Estrogen receptor binding	+	0.6608	66.08%
Androgen receptor binding	+	0.6885	68.85%
Thyroid receptor binding	-	0.6596	65.96%
Glucocorticoid receptor binding	-	0.6030	60.30%
Aromatase binding	-	0.6655	66.55%
PPAR gamma	-	0.6412	64.12%
Honey bee toxicity	-	0.9354	93.54%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8937	89.37%

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	93.91%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.59%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.61%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.24%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.44%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.30%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.97%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.92%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.65%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.87%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.59%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.30%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11994451
• LOTUS: LTS0162785
• wikiData: Q77369119