Clitocybulol C

Details

• Internal ID: 24cd6aec-fbc5-4cc2-a157-eab9eb8cfd0e
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (3aR,4S,5R,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,4,8b-triol
• InChI: InChI=1S/C15H22O4/c1-8-7-19-15(18)12(16)9(2)10-5-13(3,4)6-11(10)14(8,15)17/h9,12,16-18H,1,5-7H2,2-4H3/t9-,12+,14-,15-/m1/s1
• InChI Key: LRABONCHKNSUBB-OCCNTAHWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9429	94.29%
Caco-2	+	0.6160	61.60%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6516	65.16%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9218	92.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8436	84.36%
P-glycoprotein inhibitior	-	0.9167	91.67%
P-glycoprotein substrate	-	0.7401	74.01%
CYP3A4 substrate	+	0.5531	55.31%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8129	81.29%
CYP3A4 inhibition	-	0.8471	84.71%
CYP2C9 inhibition	-	0.7307	73.07%
CYP2C19 inhibition	-	0.7935	79.35%
CYP2D6 inhibition	-	0.9172	91.72%
CYP1A2 inhibition	-	0.6640	66.40%
CYP2C8 inhibition	-	0.9255	92.55%
CYP inhibitory promiscuity	-	0.7900	79.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5776	57.76%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.7287	72.87%
Skin irritation	-	0.6137	61.37%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5732	57.32%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.7900	79.00%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.7075	70.75%
Acute Oral Toxicity (c)	III	0.5690	56.90%
Estrogen receptor binding	-	0.5318	53.18%
Androgen receptor binding	+	0.5804	58.04%
Thyroid receptor binding	+	0.6390	63.90%
Glucocorticoid receptor binding	-	0.5166	51.66%
Aromatase binding	-	0.5926	59.26%
PPAR gamma	-	0.6491	64.91%
Honey bee toxicity	-	0.8682	86.82%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9969	99.69%

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	96.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.08%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.26%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.62%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.47%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.95%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	82.37%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10659403
• LOTUS: LTS0262831
• wikiData: Q105156025