Pseudapene B

Details

• Internal ID: 377917bb-3546-4a7f-9c35-c77f4fff6757
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1R,3S,4S,5R)-4-methyl-6-methylidene-4-[(2S,3S)-3-(2-methylprop-1-enyl)oxiran-2-yl]-2-oxatricyclo[3.3.0.01,3]octane
• SMILES (Canonical): CC(=CC1C(O1)C2(C3C(=C)CCC34C2O4)C)C
• SMILES (Isomeric): CC(=C[C@H]1[C@@H](O1)[C@@]2([C@H]3C(=C)CC[C@]34[C@H]2O4)C)C
• InChI: InChI=1S/C15H20O2/c1-8(2)7-10-12(16-10)14(4)11-9(3)5-6-15(11)13(14)17-15/h7,10-13H,3,5-6H2,1-2,4H3/t10-,11+,12+,13-,14-,15+/m0/s1
• InChI Key: MZYHQEGIOXQNRO-VRPMWHRCSA-N
• Popularity: 1 reference 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): 25.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.6948	69.48%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4289	42.89%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6529	65.29%
P-glycoprotein inhibitior	-	0.8645	86.45%
P-glycoprotein substrate	-	0.8734	87.34%
CYP3A4 substrate	+	0.5509	55.09%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.7290	72.90%
CYP3A4 inhibition	-	0.8213	82.13%
CYP2C9 inhibition	-	0.6520	65.20%
CYP2C19 inhibition	-	0.5639	56.39%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	+	0.5455	54.55%
CYP2C8 inhibition	-	0.8141	81.41%
CYP inhibitory promiscuity	-	0.5528	55.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.4719	47.19%
Eye corrosion	-	0.9566	95.66%
Eye irritation	-	0.7785	77.85%
Skin irritation	-	0.6211	62.11%
Skin corrosion	-	0.9011	90.11%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6999	69.99%
Micronuclear	-	0.6941	69.41%
Hepatotoxicity	+	0.5021	50.21%
skin sensitisation	-	0.5295	52.95%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6322	63.22%
Acute Oral Toxicity (c)	III	0.5883	58.83%
Estrogen receptor binding	+	0.6241	62.41%
Androgen receptor binding	+	0.5879	58.79%
Thyroid receptor binding	-	0.5359	53.59%
Glucocorticoid receptor binding	+	0.6229	62.29%
Aromatase binding	-	0.5234	52.34%
PPAR gamma	+	0.7196	71.96%
Honey bee toxicity	-	0.7188	71.88%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.6442	64.42%

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	96.16%	91.11%
CHEMBL1977	P11473	Vitamin D receptor	86.22%	99.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.56%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.26%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.69%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682120
• LOTUS: LTS0184735
• wikiData: Q105176116