Cyperusol D

Details

• Internal ID: 675d3faf-d4ad-495d-bf3a-6bf36fb05ea5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one
• InChI: InChI=1S/C15H24O3/c1-9(2)11-6-5-10(3)15(18)8-7-14(4,17)13(16)12(11)15/h10-12,17-18H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15-/m1/s1
• InChI Key: GNWVLQOQVKOWGK-FMKNKJFCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL445487

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.6685	66.85%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7038	70.38%
OATP2B1 inhibitior	-	0.8470	84.70%
OATP1B1 inhibitior	+	0.9269	92.69%
OATP1B3 inhibitior	+	0.9184	91.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.8949	89.49%
P-glycoprotein inhibitior	-	0.9258	92.58%
P-glycoprotein substrate	-	0.8090	80.90%
CYP3A4 substrate	+	0.5450	54.50%
CYP2C9 substrate	-	0.8245	82.45%
CYP2D6 substrate	-	0.7981	79.81%
CYP3A4 inhibition	-	0.7013	70.13%
CYP2C9 inhibition	-	0.8328	83.28%
CYP2C19 inhibition	-	0.7059	70.59%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.8018	80.18%
CYP2C8 inhibition	-	0.9369	93.69%
CYP inhibitory promiscuity	-	0.9320	93.20%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5089	50.89%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.5754	57.54%
Skin irritation	+	0.6324	63.24%
Skin corrosion	-	0.9431	94.31%
Ames mutagenesis	-	0.8323	83.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.6540	65.40%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5389	53.89%
skin sensitisation	-	0.6277	62.77%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6833	68.33%
Acute Oral Toxicity (c)	III	0.3965	39.65%
Estrogen receptor binding	-	0.6919	69.19%
Androgen receptor binding	-	0.5603	56.03%
Thyroid receptor binding	+	0.6002	60.02%
Glucocorticoid receptor binding	-	0.4889	48.89%
Aromatase binding	-	0.6144	61.44%
PPAR gamma	-	0.7279	72.79%
Honey bee toxicity	-	0.8337	83.37%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9909	99.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.20%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	91.31%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.31%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.46%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	87.46%	98.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.52%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	84.87%	97.05%
CHEMBL2581	P07339	Cathepsin D	84.68%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.28%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.19%	95.56%
CHEMBL1871	P10275	Androgen Receptor	80.09%	96.43%

Plants that contains it

• Cyperus longus

Cross-Links

• PubChem: 11311311
• LOTUS: LTS0155480
• wikiData: Q105013412