Psoracorylifol C

Details

• Internal ID: 45286a25-a2b5-4f25-95ef-2c9ad01bab08
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 4-[(1S,2S,5R,7S)-2-ethenyl-2-methyl-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl]phenol
• InChI: InChI=1S/C18H24O3/c1-5-17(4)10-11-18(12(2)3)20-15(16(17)21-18)13-6-8-14(19)9-7-13/h5-9,12,15-16,19H,1,10-11H2,2-4H3/t15-,16+,17+,18-/m0/s1
• InChI Key: BPUKUJAZQKFJAN-MLHJIOFPSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₃
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.17254462 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 4-[(1S,2S,5R,7S)-2-ethenyl-2-methyl-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl]phenol
• 879290-99-0
• 4-((1S,2S,5R,7S)-2-ethenyl-2-methyl-5-propan-2-yl-6,8-dioxabicyclo(3.2.1)octan-7-yl)phenol
• RefChem:177051
• CHEBI:198501

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.7428	74.28%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6578	65.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7960	79.60%
OATP1B3 inhibitior	+	0.8501	85.01%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9493	94.93%
P-glycoprotein inhibitior	-	0.8685	86.85%
P-glycoprotein substrate	-	0.8521	85.21%
CYP3A4 substrate	+	0.5804	58.04%
CYP2C9 substrate	-	0.6130	61.30%
CYP2D6 substrate	-	0.7415	74.15%
CYP3A4 inhibition	+	0.5349	53.49%
CYP2C9 inhibition	-	0.7700	77.00%
CYP2C19 inhibition	-	0.7101	71.01%
CYP2D6 inhibition	-	0.8786	87.86%
CYP1A2 inhibition	-	0.7433	74.33%
CYP2C8 inhibition	+	0.4561	45.61%
CYP inhibitory promiscuity	-	0.8339	83.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4596	45.96%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.8342	83.42%
Skin irritation	-	0.6920	69.20%
Skin corrosion	-	0.8622	86.22%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3884	38.84%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5590	55.90%
skin sensitisation	-	0.7083	70.83%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5513	55.13%
Acute Oral Toxicity (c)	III	0.5797	57.97%
Estrogen receptor binding	+	0.8765	87.65%
Androgen receptor binding	+	0.7499	74.99%
Thyroid receptor binding	+	0.6381	63.81%
Glucocorticoid receptor binding	+	0.5379	53.79%
Aromatase binding	+	0.7667	76.67%
PPAR gamma	+	0.5389	53.89%
Honey bee toxicity	-	0.8085	80.85%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9686	96.86%

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	98.06%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.52%	91.49%
CHEMBL242	Q92731	Estrogen receptor beta	96.07%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.89%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.84%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.17%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL206	P03372	Estrogen receptor alpha	85.86%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.33%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.23%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.30%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.60%	97.14%

Plants that contains it

• Cullen corylifolium

Cross-Links

• PubChem: 11701986
• LOTUS: LTS0060294
• wikiData: Q75059988