(2S)-2-[(1R)-2-(hydroxymethyl)-3-methylcyclopent-2-en-1-yl]propan-1-ol

Details

• Internal ID: f72d41c0-9c9b-4a12-836e-e21d17a3f9c1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (2S)-2-[(1R)-2-(hydroxymethyl)-3-methylcyclopent-2-en-1-yl]propan-1-ol
• InChI: InChI=1S/C10H18O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h8-9,11-12H,3-6H2,1-2H3/t8-,9-/m1/s1
• InChI Key: YBNBHWAREBTVKH-RKDXNWHRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9729	97.29%
Caco-2	+	0.5112	51.12%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6445	64.45%
OATP2B1 inhibitior	-	0.8391	83.91%
OATP1B1 inhibitior	+	0.9513	95.13%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7593	75.93%
BSEP inhibitior	-	0.9310	93.10%
P-glycoprotein inhibitior	-	0.9665	96.65%
P-glycoprotein substrate	-	0.8485	84.85%
CYP3A4 substrate	-	0.6141	61.41%
CYP2C9 substrate	-	0.6591	65.91%
CYP2D6 substrate	-	0.7543	75.43%
CYP3A4 inhibition	-	0.8600	86.00%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	-	0.8739	87.39%
CYP2D6 inhibition	-	0.8829	88.29%
CYP1A2 inhibition	-	0.7815	78.15%
CYP2C8 inhibition	-	0.9884	98.84%
CYP inhibitory promiscuity	-	0.7358	73.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.5883	58.83%
Eye corrosion	-	0.7220	72.20%
Eye irritation	+	0.8809	88.09%
Skin irritation	-	0.6469	64.69%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.5244	52.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5357	53.57%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.6286	62.86%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6257	62.57%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5958	59.58%
Acute Oral Toxicity (c)	III	0.8125	81.25%
Estrogen receptor binding	-	0.9341	93.41%
Androgen receptor binding	-	0.5824	58.24%
Thyroid receptor binding	-	0.8697	86.97%
Glucocorticoid receptor binding	-	0.9312	93.12%
Aromatase binding	-	0.8726	87.26%
PPAR gamma	-	0.9103	91.03%
Honey bee toxicity	-	0.9780	97.80%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9622	96.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.52%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.75%	97.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.82%	97.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.47%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.45%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.93%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	82.20%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.13%	95.56%
CHEMBL3837	P07711	Cathepsin L	80.86%	96.61%

Plants that contains it

• Actinidia polygama

Cross-Links

• PubChem: 10877559
• LOTUS: LTS0106809
• wikiData: Q105345928