(1S,2R,7S,8S,9R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undecan-10-one

Details

• Internal ID: 307b4b01-dc3c-465c-92f5-b34dcdf1d385
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,2R,7S,8S,9R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undecan-10-one
• SMILES (Canonical): CC1C2C3C(C2(CCCC3(C)C)C)CC1=O
• SMILES (Isomeric): C[C@@H]1[C@@H]2[C@@H]3[C@@H]([C@]2(CCCC3(C)C)C)CC1=O
• InChI: InChI=1S/C15H24O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h9-10,12-13H,5-8H2,1-4H3/t9-,10-,12+,13-,15+/m0/s1
• InChI Key: FFYZWVPYUFHRGO-XABUFMANSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.67
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.7799	77.99%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5706	57.06%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.8647	86.47%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9206	92.06%
P-glycoprotein inhibitior	-	0.8680	86.80%
P-glycoprotein substrate	-	0.9288	92.88%
CYP3A4 substrate	+	0.5414	54.14%
CYP2C9 substrate	-	0.7483	74.83%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.8922	89.22%
CYP2C9 inhibition	-	0.7647	76.47%
CYP2C19 inhibition	-	0.8055	80.55%
CYP2D6 inhibition	-	0.9607	96.07%
CYP1A2 inhibition	-	0.7731	77.31%
CYP2C8 inhibition	-	0.9378	93.78%
CYP inhibitory promiscuity	-	0.9582	95.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5692	56.92%
Eye corrosion	-	0.9389	93.89%
Eye irritation	+	0.6618	66.18%
Skin irritation	+	0.6402	64.02%
Skin corrosion	-	0.9025	90.25%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6106	61.06%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6291	62.91%
skin sensitisation	+	0.7438	74.38%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6530	65.30%
Acute Oral Toxicity (c)	III	0.7376	73.76%
Estrogen receptor binding	-	0.5099	50.99%
Androgen receptor binding	+	0.6178	61.78%
Thyroid receptor binding	-	0.6669	66.69%
Glucocorticoid receptor binding	-	0.6142	61.42%
Aromatase binding	-	0.7531	75.31%
PPAR gamma	-	0.8153	81.53%
Honey bee toxicity	-	0.8855	88.55%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9711	97.11%

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	92.44%	97.25%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	91.07%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.26%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.96%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.85%	86.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.81%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.60%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.37%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	83.74%	97.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.93%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.14%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.86%	90.71%

Plants that contains it

• Artemisia filifolia

Cross-Links

• PubChem: 162876984
• LOTUS: LTS0258260
• wikiData: Q104994747