Pseudoplexaurol

Details

• Internal ID: 5433896e-f977-4b9d-85b9-0e10f78e204b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-en-1-ol
• InChI: InChI=1S/C20H32O2/c1-15-7-5-8-16(2)10-11-18(17(3)14-21)13-19-20(4,22-19)12-6-9-15/h8-9,18-19,21H,3,5-7,10-14H2,1-2,4H3/b15-9+,16-8+/t18-,19+,20+/m0/s1
• InChI Key: CVASFYMATCVGGR-ZNNUXXTPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.95
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9803	98.03%
Caco-2	+	0.7905	79.05%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5801	58.01%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.5561	55.61%
P-glycoprotein inhibitior	-	0.8303	83.03%
P-glycoprotein substrate	-	0.8487	84.87%
CYP3A4 substrate	+	0.6218	62.18%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7382	73.82%
CYP3A4 inhibition	-	0.5870	58.70%
CYP2C9 inhibition	-	0.5082	50.82%
CYP2C19 inhibition	-	0.5055	50.55%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	+	0.5389	53.89%
CYP2C8 inhibition	+	0.6321	63.21%
CYP inhibitory promiscuity	-	0.8148	81.48%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6307	63.07%
Eye corrosion	-	0.9262	92.62%
Eye irritation	-	0.8146	81.46%
Skin irritation	-	0.5961	59.61%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.7640	76.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.8590	85.90%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	+	0.5840	58.40%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5554	55.54%
Acute Oral Toxicity (c)	III	0.7778	77.78%
Estrogen receptor binding	+	0.6293	62.93%
Androgen receptor binding	-	0.5298	52.98%
Thyroid receptor binding	-	0.5076	50.76%
Glucocorticoid receptor binding	+	0.6228	62.28%
Aromatase binding	+	0.5417	54.17%
PPAR gamma	+	0.6844	68.44%
Honey bee toxicity	-	0.8938	89.38%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7970	79.70%

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	98.05%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.71%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.92%	96.61%
CHEMBL230	P35354	Cyclooxygenase-2	91.52%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.30%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.14%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.35%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.80%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.13%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.18%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.07%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.25%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.38%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10267058
• LOTUS: LTS0221572
• wikiData: Q104970623