Clusifoliol

Details

• Internal ID: e2d78272-22aa-4e05-9341-7315cce818e9
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2R)-2,7-dimethyl-6-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromen-5-ol
• SMILES (Canonical): CC1=CC2=C(CCC(O2)(C)C=CC=C(C)C)C(=C1CC=C(C)C)O
• SMILES (Isomeric): CC1=CC2=C(CC[C@](O2)(C)/C=C/C=C(C)C)C(=C1CC=C(C)C)O
• InChI: InChI=1S/C22H30O2/c1-15(2)8-7-12-22(6)13-11-19-20(24-22)14-17(5)18(21(19)23)10-9-16(3)4/h7-9,12,14,23H,10-11,13H2,1-6H3/b12-7+/t22-/m0/s1
• InChI Key: ORUDNNWDGASPOM-CGIBVWHJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₂
• Molecular Weight: 326.50 g/mol
• Exact Mass: 326.224580195 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 5.82
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.7995	79.95%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6901	69.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8177	81.77%
OATP1B3 inhibitior	+	0.9272	92.72%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9187	91.87%
P-glycoprotein inhibitior	-	0.5481	54.81%
P-glycoprotein substrate	-	0.8296	82.96%
CYP3A4 substrate	+	0.5996	59.96%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	+	0.4032	40.32%
CYP3A4 inhibition	-	0.7795	77.95%
CYP2C9 inhibition	-	0.6232	62.32%
CYP2C19 inhibition	+	0.6674	66.74%
CYP2D6 inhibition	-	0.8429	84.29%
CYP1A2 inhibition	+	0.6013	60.13%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6312	63.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6760	67.60%
Eye corrosion	-	0.9879	98.79%
Eye irritation	+	0.5657	56.57%
Skin irritation	-	0.7083	70.83%
Skin corrosion	-	0.9035	90.35%
Ames mutagenesis	-	0.5670	56.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7923	79.23%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5476	54.76%
skin sensitisation	-	0.5728	57.28%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8493	84.93%
Acute Oral Toxicity (c)	III	0.6429	64.29%
Estrogen receptor binding	+	0.8666	86.66%
Androgen receptor binding	+	0.5488	54.88%
Thyroid receptor binding	+	0.7812	78.12%
Glucocorticoid receptor binding	+	0.7197	71.97%
Aromatase binding	+	0.6877	68.77%
PPAR gamma	+	0.8849	88.49%
Honey bee toxicity	-	0.8647	86.47%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9738	97.38%

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	99.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.76%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.66%	94.73%
CHEMBL233	P35372	Mu opioid receptor	90.67%	97.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.19%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.27%	91.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.08%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.87%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.33%	89.00%
CHEMBL1870	P28702	Retinoid X receptor beta	81.92%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.82%	96.09%
CHEMBL236	P41143	Delta opioid receptor	81.12%	99.35%
CHEMBL2581	P07339	Cathepsin D	80.80%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.13%	95.89%

Plants that contains it

• Peperomia clusiifolia

Cross-Links

• PubChem: 11232649
• LOTUS: LTS0101721
• wikiData: Q105198452