Penicibilaene B

Details

• Internal ID: edca9900-58fd-48ed-8c69-84ad092f93de
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: [(1R,2S,4R,5R,6R,8S)-6-hydroxy-2,6,9-trimethyl-4-tricyclo[6.3.1.01,5]dodec-9-enyl] acetate
• SMILES (Canonical): CC1CC(C2C13CC=C(C(C3)CC2(C)O)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1C[C@H]([C@H]2[C@@]13CC=C([C@@H](C3)C[C@@]2(C)O)C)OC(=O)C
• InChI: InChI=1S/C17H26O3/c1-10-5-6-17-9-13(10)8-16(4,19)15(17)14(7-11(17)2)20-12(3)18/h5,11,13-15,19H,6-9H2,1-4H3/t11-,13+,14+,15+,16+,17+/m0/s1
• InChI Key: MWJFQIAPGJUWFB-IIYRAJEGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6516	65.16%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6208	62.08%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7588	75.88%
P-glycoprotein inhibitior	-	0.9059	90.59%
P-glycoprotein substrate	-	0.7172	71.72%
CYP3A4 substrate	+	0.6385	63.85%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.8149	81.49%
CYP2C9 inhibition	-	0.8042	80.42%
CYP2C19 inhibition	-	0.6687	66.87%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	-	0.7750	77.50%
CYP2C8 inhibition	-	0.6808	68.08%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Warning	0.4565	45.65%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9146	91.46%
Skin irritation	+	0.5902	59.02%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5795	57.95%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.6131	61.31%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5678	56.78%
Acute Oral Toxicity (c)	III	0.4618	46.18%
Estrogen receptor binding	-	0.5240	52.40%
Androgen receptor binding	-	0.6925	69.25%
Thyroid receptor binding	+	0.5286	52.86%
Glucocorticoid receptor binding	+	0.6201	62.01%
Aromatase binding	-	0.7390	73.90%
PPAR gamma	-	0.7767	77.67%
Honey bee toxicity	-	0.8159	81.59%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5345	53.45%
Fish aquatic toxicity	+	0.9913	99.13%

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	95.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.33%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.99%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.54%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.54%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.58%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.18%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.92%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.21%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.88%	94.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101894305
• LOTUS: LTS0252516
• wikiData: Q77281340