cyperusol B2

Details

• Internal ID: 52c4943b-24d9-4430-95d8-c7d8fb832b02
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-[(5R)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one
• SMILES (Canonical): CC1=C(C(=O)CC1)CC(CCC(C)O)C(=C)C
• SMILES (Isomeric): CC1=C(C(=O)CC1)CC(CC[C@@H](C)O)C(=C)C
• InChI: InChI=1S/C15H24O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h12-13,16H,1,5-9H2,2-4H3/t12-,13?/m1/s1
• InChI Key: YTYICJAIECLVEQ-PZORYLMUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 2-((5R)-5-hydroxy-2-prop-1-en-2-ylhexyl)-3-methylcyclopent-2-en-1-one
• 2-[(5R)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one
• RefChem:130143
• 682351-36-6
• CHEMBL465341

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.8239	82.39%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6423	64.23%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9325	93.25%
OATP1B3 inhibitior	+	0.9080	90.80%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7634	76.34%
P-glycoprotein inhibitior	-	0.8650	86.50%
P-glycoprotein substrate	-	0.8404	84.04%
CYP3A4 substrate	-	0.5180	51.80%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.7987	79.87%
CYP2C9 inhibition	-	0.9334	93.34%
CYP2C19 inhibition	-	0.9122	91.22%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.8066	80.66%
CYP2C8 inhibition	-	0.9854	98.54%
CYP inhibitory promiscuity	-	0.9088	90.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6607	66.07%
Eye corrosion	-	0.9456	94.56%
Eye irritation	+	0.6415	64.15%
Skin irritation	+	0.5625	56.25%
Skin corrosion	-	0.9574	95.74%
Ames mutagenesis	-	0.7398	73.98%
Human Ether-a-go-go-Related Gene inhibition	-	0.6609	66.09%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	+	0.6862	68.62%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5379	53.79%
Acute Oral Toxicity (c)	III	0.7393	73.93%
Estrogen receptor binding	-	0.8200	82.00%
Androgen receptor binding	-	0.6893	68.93%
Thyroid receptor binding	-	0.5667	56.67%
Glucocorticoid receptor binding	-	0.6664	66.64%
Aromatase binding	-	0.8285	82.85%
PPAR gamma	-	0.6942	69.42%
Honey bee toxicity	-	0.9052	90.52%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9690	96.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.62%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.54%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.29%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.13%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.02%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.48%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.79%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.65%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.18%	95.71%

Plants that contains it

• Cyperus longus

Cross-Links

• PubChem: 11310916
• LOTUS: LTS0104937
• wikiData: Q105362410