Clitocybulol D

Details

• Internal ID: 9a119903-6411-4c71-8876-3476539b664b
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (3aR,4S,5R,8S,8bR)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,4,8,8b-tetrol
• InChI: InChI=1S/C15H22O5/c1-7-6-20-15(19)11(16)8(2)9-5-13(3,4)12(17)10(9)14(7,15)18/h8,11-12,16-19H,1,5-6H2,2-4H3/t8-,11+,12-,14-,15-/m1/s1
• InChI Key: VIMUSKOFFVWSQJ-BXEYMJOASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): 0.09
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9406	94.06%
Caco-2	-	0.6044	60.44%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5969	59.69%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9085	90.85%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9214	92.14%
P-glycoprotein inhibitior	-	0.8941	89.41%
P-glycoprotein substrate	-	0.7542	75.42%
CYP3A4 substrate	+	0.5472	54.72%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8129	81.29%
CYP3A4 inhibition	-	0.8946	89.46%
CYP2C9 inhibition	-	0.7269	72.69%
CYP2C19 inhibition	-	0.7847	78.47%
CYP2D6 inhibition	-	0.8891	88.91%
CYP1A2 inhibition	-	0.6288	62.88%
CYP2C8 inhibition	-	0.8955	89.55%
CYP inhibitory promiscuity	-	0.6953	69.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5678	56.78%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.8135	81.35%
Skin irritation	-	0.6374	63.74%
Skin corrosion	-	0.9101	91.01%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5694	56.94%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7671	76.71%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7264	72.64%
Acute Oral Toxicity (c)	III	0.5615	56.15%
Estrogen receptor binding	-	0.4802	48.02%
Androgen receptor binding	+	0.6095	60.95%
Thyroid receptor binding	+	0.6361	63.61%
Glucocorticoid receptor binding	+	0.5424	54.24%
Aromatase binding	-	0.5549	55.49%
PPAR gamma	-	0.6848	68.48%
Honey bee toxicity	-	0.7954	79.54%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9860	98.60%

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	91.73%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.38%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	88.00%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.32%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.70%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.29%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86341956
• LOTUS: LTS0014117
• wikiData: Q77560537