Pseudapene A

Details

• Internal ID: 09c66cb2-12b3-4a2c-a27b-ea8a4c7204c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (3'R,3aS,4R,5S,6aS)-5-methyl-3-methylidene-3'-(2-methylprop-1-enyl)spiro[3a,5,6,6a-tetrahydropentalene-4,2'-oxirane]-1-one
• SMILES (Canonical): CC1CC2C(C13C(O3)C=C(C)C)C(=C)CC2=O
• SMILES (Isomeric): C[C@H]1C[C@H]2[C@H]([C@@]13[C@H](O3)C=C(C)C)C(=C)CC2=O
• InChI: InChI=1S/C15H20O2/c1-8(2)5-13-15(17-13)10(4)7-11-12(16)6-9(3)14(11)15/h5,10-11,13-14H,3,6-7H2,1-2,4H3/t10-,11+,13+,14+,15-/m0/s1
• InChI Key: AXFXRVYAKHMKKP-JHOKLZQASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.5319	53.19%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4730	47.30%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8669	86.69%
P-glycoprotein inhibitior	-	0.9155	91.55%
P-glycoprotein substrate	-	0.8361	83.61%
CYP3A4 substrate	+	0.5718	57.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7766	77.66%
CYP3A4 inhibition	-	0.8765	87.65%
CYP2C9 inhibition	-	0.7366	73.66%
CYP2C19 inhibition	-	0.5090	50.90%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.5809	58.09%
CYP2C8 inhibition	-	0.8836	88.36%
CYP inhibitory promiscuity	-	0.8428	84.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8417	84.17%
Carcinogenicity (trinary)	Non-required	0.5101	51.01%
Eye corrosion	-	0.8887	88.87%
Eye irritation	-	0.5089	50.89%
Skin irritation	-	0.6045	60.45%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6621	66.21%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.7042	70.42%
skin sensitisation	+	0.7533	75.33%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4731	47.31%
Acute Oral Toxicity (c)	III	0.7186	71.86%
Estrogen receptor binding	+	0.5997	59.97%
Androgen receptor binding	+	0.6754	67.54%
Thyroid receptor binding	+	0.5212	52.12%
Glucocorticoid receptor binding	+	0.7056	70.56%
Aromatase binding	-	0.7557	75.57%
PPAR gamma	-	0.5155	51.55%
Honey bee toxicity	-	0.5405	54.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9397	93.97%

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	95.22%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	87.88%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.78%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.70%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.91%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.79%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.18%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.13%	97.09%
CHEMBL2581	P07339	Cathepsin D	80.51%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682119
• LOTUS: LTS0235859
• wikiData: Q104920516