(1S,4S,5R,8S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decan-9-one

Details

• Internal ID: d1d32a37-d756-42fc-99b4-302549496f3f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (1S,4S,5R,8S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decan-9-one
• InChI: InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h10-13H,5-9H2,1-4H3/t11-,12-,13-,15+/m0/s1
• InChI Key: HGEHVVBKUMPQRX-PWNZVWSESA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.8304	83.04%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5569	55.69%
OATP2B1 inhibitior	-	0.8418	84.18%
OATP1B1 inhibitior	+	0.9348	93.48%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7552	75.52%
P-glycoprotein inhibitior	-	0.8646	86.46%
P-glycoprotein substrate	-	0.8589	85.89%
CYP3A4 substrate	-	0.5062	50.62%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.7860	78.60%
CYP3A4 inhibition	-	0.9583	95.83%
CYP2C9 inhibition	-	0.9088	90.88%
CYP2C19 inhibition	-	0.9313	93.13%
CYP2D6 inhibition	-	0.9696	96.96%
CYP1A2 inhibition	-	0.8876	88.76%
CYP2C8 inhibition	-	0.9809	98.09%
CYP inhibitory promiscuity	-	0.9780	97.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6307	63.07%
Eye corrosion	-	0.8060	80.60%
Eye irritation	+	0.5860	58.60%
Skin irritation	+	0.8624	86.24%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7744	77.44%
Human Ether-a-go-go-Related Gene inhibition	+	0.6448	64.48%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	+	0.9175	91.75%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5728	57.28%
Acute Oral Toxicity (c)	III	0.5502	55.02%
Estrogen receptor binding	-	0.6889	68.89%
Androgen receptor binding	+	0.5452	54.52%
Thyroid receptor binding	-	0.6913	69.13%
Glucocorticoid receptor binding	-	0.8571	85.71%
Aromatase binding	-	0.8600	86.00%
PPAR gamma	-	0.8422	84.22%
Honey bee toxicity	-	0.8549	85.49%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9340	93.40%

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	97.81%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.24%	96.38%
CHEMBL2581	P07339	Cathepsin D	91.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.37%	96.09%
CHEMBL4072	P07858	Cathepsin B	86.67%	93.67%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.54%	99.18%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.39%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.61%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.93%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.90%	96.77%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.86%	93.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.44%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.95%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.89%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.29%	94.45%

Plants that contains it

• Acorus calamus

Cross-Links

• PubChem: 6325005
• NPASS: NPC276005