(3E,7S,10R)-7-(2-hydroxypropan-2-yl)-4,10-dimethylcyclodec-3-en-1-one

Details

• Internal ID: 4ed6438e-2228-425e-9116-c7e7e42d7386
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (3E,7S,10R)-7-(2-hydroxypropan-2-yl)-4,10-dimethylcyclodec-3-en-1-one
• SMILES (Canonical): CC1CCC(CCC(=CCC1=O)C)C(C)(C)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H](CC/C(=C/CC1=O)/C)C(C)(C)O
• InChI: InChI=1S/C15H26O2/c1-11-5-8-13(15(3,4)17)9-7-12(2)14(16)10-6-11/h6,12-13,17H,5,7-10H2,1-4H3/b11-6+/t12-,13-/m1/s1
• InChI Key: DWMJDYZSFOSGLA-WXYBXBMJSA-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): 37.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8209	82.09%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7804	78.04%
OATP2B1 inhibitior	-	0.8453	84.53%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.7030	70.30%
P-glycoprotein inhibitior	-	0.9223	92.23%
P-glycoprotein substrate	-	0.9112	91.12%
CYP3A4 substrate	+	0.5332	53.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8182	81.82%
CYP3A4 inhibition	-	0.7483	74.83%
CYP2C9 inhibition	-	0.8175	81.75%
CYP2C19 inhibition	-	0.7660	76.60%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.6580	65.80%
CYP2C8 inhibition	-	0.8610	86.10%
CYP inhibitory promiscuity	-	0.8841	88.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.5593	55.93%
Eye corrosion	-	0.9603	96.03%
Eye irritation	+	0.5343	53.43%
Skin irritation	+	0.6899	68.99%
Skin corrosion	-	0.9726	97.26%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5394	53.94%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7104	71.04%
skin sensitisation	+	0.7516	75.16%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7035	70.35%
Acute Oral Toxicity (c)	III	0.7167	71.67%
Estrogen receptor binding	-	0.8732	87.32%
Androgen receptor binding	-	0.6811	68.11%
Thyroid receptor binding	-	0.5151	51.51%
Glucocorticoid receptor binding	-	0.5994	59.94%
Aromatase binding	-	0.8230	82.30%
PPAR gamma	-	0.7730	77.30%
Honey bee toxicity	-	0.9418	94.18%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9682	96.82%

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	96.74%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.79%	95.56%
CHEMBL1871	P10275	Androgen Receptor	87.88%	96.43%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.87%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.46%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.51%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.52%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.23%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.59%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.28%	99.23%

Plants that contains it

• Carissa spinarum

Cross-Links

• PubChem: 163085229
• LOTUS: LTS0257462
• wikiData: Q104990616