4-(2-Hydroxypropan-2-yl)-1,7-dimethylcyclodeca-2,7-dien-1-ol

Details

• Internal ID: 635d5c52-1c10-4f0f-9082-8714aa73ced5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 4-(2-hydroxypropan-2-yl)-1,7-dimethylcyclodeca-2,7-dien-1-ol
• InChI: InChI=1S/C15H26O2/c1-12-6-5-10-15(4,17)11-9-13(8-7-12)14(2,3)16/h6,9,11,13,16-17H,5,7-8,10H2,1-4H3
• InChI Key: LXGMYEYYXLQGAJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.7750	77.50%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5448	54.48%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9595	95.95%
OATP1B3 inhibitior	+	0.9732	97.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7318	73.18%
P-glycoprotein inhibitior	-	0.9531	95.31%
P-glycoprotein substrate	-	0.8579	85.79%
CYP3A4 substrate	+	0.5393	53.93%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.7764	77.64%
CYP3A4 inhibition	-	0.8099	80.99%
CYP2C9 inhibition	-	0.7983	79.83%
CYP2C19 inhibition	-	0.7439	74.39%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.6871	68.71%
CYP2C8 inhibition	-	0.6865	68.65%
CYP inhibitory promiscuity	-	0.8416	84.16%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.6017	60.17%
Eye corrosion	-	0.9423	94.23%
Eye irritation	-	0.6643	66.43%
Skin irritation	+	0.5961	59.61%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.8040	80.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.6984	69.84%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5142	51.42%
skin sensitisation	+	0.7437	74.37%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6295	62.95%
Acute Oral Toxicity (c)	III	0.8198	81.98%
Estrogen receptor binding	-	0.8244	82.44%
Androgen receptor binding	-	0.8369	83.69%
Thyroid receptor binding	-	0.5341	53.41%
Glucocorticoid receptor binding	-	0.5748	57.48%
Aromatase binding	-	0.8654	86.54%
PPAR gamma	-	0.7466	74.66%
Honey bee toxicity	-	0.9400	94.00%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8961	89.61%

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	98.64%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	87.91%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.02%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.99%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.95%	95.89%
CHEMBL1871	P10275	Androgen Receptor	85.83%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.52%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.21%	90.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.89%	92.94%
CHEMBL2039	P27338	Monoamine oxidase B	81.87%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.20%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.63%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.12%	100.00%

Plants that contains it

• Bryopteris filicina

Cross-Links

• PubChem: 73819821
• LOTUS: LTS0255118
• wikiData: Q105158831