Clitocybulol A

Details

• Internal ID: 25010819-c7ad-4e79-b56f-b1f867733169
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol
• InChI: InChI=1S/C15H22O3/c1-9-5-14(16)15(17,10(2)8-18-14)12-7-13(3,4)6-11(9)12/h9,16-17H,2,5-8H2,1,3-4H3/t9-,14+,15+/m0/s1
• InChI Key: YFDGLOPAKONGIU-TZTCFGBESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.8012	80.12%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7031	70.31%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8637	86.37%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.6872	68.72%
CYP3A4 substrate	+	0.5615	56.15%
CYP2C9 substrate	+	0.6076	60.76%
CYP2D6 substrate	-	0.8195	81.95%
CYP3A4 inhibition	-	0.8398	83.98%
CYP2C9 inhibition	-	0.7995	79.95%
CYP2C19 inhibition	-	0.7899	78.99%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.7401	74.01%
CYP2C8 inhibition	-	0.8896	88.96%
CYP inhibitory promiscuity	-	0.8981	89.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5213	52.13%
Eye corrosion	-	0.9852	98.52%
Eye irritation	+	0.6980	69.80%
Skin irritation	-	0.5848	58.48%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4214	42.14%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7749	77.49%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7107	71.07%
Acute Oral Toxicity (c)	III	0.4791	47.91%
Estrogen receptor binding	-	0.6055	60.55%
Androgen receptor binding	+	0.5262	52.62%
Thyroid receptor binding	+	0.6095	60.95%
Glucocorticoid receptor binding	-	0.5164	51.64%
Aromatase binding	-	0.6315	63.15%
PPAR gamma	-	0.6677	66.77%
Honey bee toxicity	-	0.8871	88.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9903	99.03%

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	97.54%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.86%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.83%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.42%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.06%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.56%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.09%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.60%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.40%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10634434
• LOTUS: LTS0198421
• wikiData: Q77495422