Penicibilaene A

Details

• Internal ID: d1292e92-6068-41ef-a1c0-2672bdefbfc7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2S,4R,5R,6R,8S)-2,6,9-trimethyltricyclo[6.3.1.01,5]dodec-9-ene-4,6-diol
• InChI: InChI=1S/C15H24O2/c1-9-4-5-15-8-11(9)7-14(3,17)13(15)12(16)6-10(15)2/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1
• InChI Key: KCUAHALVFZQCSG-CMBQYIQPSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.6589	65.89%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7392	73.92%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9351	93.51%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9005	90.05%
P-glycoprotein inhibitior	-	0.9565	95.65%
P-glycoprotein substrate	-	0.7251	72.51%
CYP3A4 substrate	+	0.5513	55.13%
CYP2C9 substrate	-	0.5856	58.56%
CYP2D6 substrate	-	0.7550	75.50%
CYP3A4 inhibition	-	0.7581	75.81%
CYP2C9 inhibition	-	0.7929	79.29%
CYP2C19 inhibition	-	0.6949	69.49%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	-	0.6878	68.78%
CYP2C8 inhibition	-	0.8282	82.82%
CYP inhibitory promiscuity	-	0.6668	66.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4580	45.80%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9304	93.04%
Skin irritation	+	0.4893	48.93%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5607	56.07%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6231	62.31%
skin sensitisation	-	0.5774	57.74%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7147	71.47%
Acute Oral Toxicity (c)	I	0.4411	44.11%
Estrogen receptor binding	-	0.7378	73.78%
Androgen receptor binding	-	0.7029	70.29%
Thyroid receptor binding	-	0.5601	56.01%
Glucocorticoid receptor binding	-	0.5958	59.58%
Aromatase binding	-	0.6335	63.35%
PPAR gamma	-	0.7852	78.52%
Honey bee toxicity	-	0.8857	88.57%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9575	95.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.80%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.31%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.33%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.26%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.86%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.07%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.71%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.48%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.61%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101894304
• LOTUS: LTS0086939
• wikiData: Q77372715