Psoracorylifol D

Details

• Internal ID: 174577b1-5e12-474d-bd74-7f1c4c7530fe
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 4-[(1S,2S,5R,7S)-2-ethenyl-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-yl]phenol
• InChI: InChI=1S/C18H24O2/c1-5-18(4)11-10-14-17(2,3)16(18)15(20-14)12-6-8-13(19)9-7-12/h5-9,14-16,19H,1,10-11H2,2-4H3/t14-,15-,16-,18-/m1/s1
• InChI Key: KYAKMCAFTRNVKQ-YFHUEUNASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₂
• Molecular Weight: 272.40 g/mol
• Exact Mass: 272.177630004 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 4-[(1S,2S,5R,7S)-2-ethenyl-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-yl]phenol
• 4-((1S,2S,5R,7S)-2-ethenyl-2,8,8-trimethyl-6-oxabicyclo(3.2.1)octan-7-yl)phenol
• RefChem:177052
• 879291-00-6
• CHEBI:203132

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.7034	70.34%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5093	50.93%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.7344	73.44%
OATP1B3 inhibitior	+	0.9034	90.34%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9772	97.72%
P-glycoprotein inhibitior	-	0.8762	87.62%
P-glycoprotein substrate	-	0.9048	90.48%
CYP3A4 substrate	+	0.5900	59.00%
CYP2C9 substrate	-	0.6206	62.06%
CYP2D6 substrate	-	0.6930	69.30%
CYP3A4 inhibition	-	0.5088	50.88%
CYP2C9 inhibition	-	0.7058	70.58%
CYP2C19 inhibition	+	0.5276	52.76%
CYP2D6 inhibition	-	0.8948	89.48%
CYP1A2 inhibition	-	0.5763	57.63%
CYP2C8 inhibition	+	0.6663	66.63%
CYP inhibitory promiscuity	-	0.6446	64.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4665	46.65%
Eye corrosion	-	0.9717	97.17%
Eye irritation	-	0.8565	85.65%
Skin irritation	-	0.6523	65.23%
Skin corrosion	-	0.8827	88.27%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6557	65.57%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5345	53.45%
skin sensitisation	-	0.5410	54.10%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5658	56.58%
Acute Oral Toxicity (c)	III	0.7352	73.52%
Estrogen receptor binding	+	0.8342	83.42%
Androgen receptor binding	+	0.6701	67.01%
Thyroid receptor binding	+	0.6375	63.75%
Glucocorticoid receptor binding	-	0.5410	54.10%
Aromatase binding	+	0.7962	79.62%
PPAR gamma	+	0.7027	70.27%
Honey bee toxicity	-	0.8785	87.85%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9717	97.17%

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	98.51%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	97.08%	98.35%
CHEMBL1951	P21397	Monoamine oxidase A	96.97%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.59%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.60%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.65%	95.89%
CHEMBL233	P35372	Mu opioid receptor	85.40%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.46%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.16%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.35%	98.95%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.63%	89.44%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.63%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.93%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.73%	89.00%

Plants that contains it

• Cullen corylifolium

Cross-Links

• PubChem: 11623191
• NPASS: NPC172906
• LOTUS: LTS0179100
• wikiData: Q77375650