(1R,2R,5R,8S)-2,6,6,8-tetramethyltricyclo[6.2.1.01,5]undecan-7-one

Details

• Internal ID: b0cb9b29-2da9-46e9-a238-f7ec67d2998d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (1R,2R,5R,8S)-2,6,6,8-tetramethyltricyclo[6.2.1.01,5]undecan-7-one
• SMILES (Canonical): CC1CCC2C13CCC(C3)(C(=O)C2(C)C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@]13CC[C@@](C3)(C(=O)C2(C)C)C
• InChI: InChI=1S/C15H24O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-11H,5-9H2,1-4H3/t10-,11+,14+,15-/m1/s1
• InChI Key: FKIMAXRXZJXZBA-FDRIWYBQSA-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: 4.10
• Atomic LogP (AlogP): 3.82
• 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	+	0.9959	99.59%
Caco-2	+	0.8540	85.40%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Lysosomes	0.5245	52.45%
OATP2B1 inhibitior	-	0.8411	84.11%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9568	95.68%
P-glycoprotein inhibitior	-	0.9416	94.16%
P-glycoprotein substrate	-	0.9249	92.49%
CYP3A4 substrate	+	0.5052	50.52%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7308	73.08%
CYP3A4 inhibition	-	0.9450	94.50%
CYP2C9 inhibition	-	0.8226	82.26%
CYP2C19 inhibition	-	0.8948	89.48%
CYP2D6 inhibition	-	0.9607	96.07%
CYP1A2 inhibition	-	0.7554	75.54%
CYP2C8 inhibition	-	0.9454	94.54%
CYP inhibitory promiscuity	-	0.9466	94.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6136	61.36%
Eye corrosion	-	0.8877	88.77%
Eye irritation	+	0.8163	81.63%
Skin irritation	+	0.7123	71.23%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5445	54.45%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5406	54.06%
skin sensitisation	+	0.8567	85.67%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5993	59.93%
Acute Oral Toxicity (c)	III	0.5170	51.70%
Estrogen receptor binding	-	0.6659	66.59%
Androgen receptor binding	+	0.6425	64.25%
Thyroid receptor binding	-	0.7674	76.74%
Glucocorticoid receptor binding	-	0.7543	75.43%
Aromatase binding	-	0.5951	59.51%
PPAR gamma	-	0.7486	74.86%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9766	97.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	93.66%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.69%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.05%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.61%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.14%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	83.06%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.91%	100.00%
CHEMBL4072	P07858	Cathepsin B	81.76%	93.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.01%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.94%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.23%	96.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.09%	92.88%

Plants that contains it

• Aglaia meridionalis
• Allium ursinum
• Ammi majus
• Arcangelisia gusanlung
• Artemisia schmidtiana
• Brickellia pendula
• Citrus deliciosa
• Cladanthus scariosus
• Cleidion brevipetiolatum
• Copaifera paupera
• Crotalaria spectabilis
• Endosamara racemosa
• Entandrophragma cylindricum
• Eremophila georgei
• Eremophila mitchellii
• Escallonia virgata
• Ficus maxima
• Gleichenia polypodioides
• Hesperocyparis nevadensis
• Jacobaea erratica
• Juniperus thurifera
• Lathyrus linifolius
• Leptospermum scoparium
• Magnolia acuminata
• Onoclea struthiopteris
• Ophioglossum vulgatum
• Plectranthus amboinicus
• Plumbago europaea
• Reissantia indica
• Rhodanthe stricta
• Simmondsia chinensis
• Tabebuia rosea
• Tanacetum santolina
• Timonius kaniensis

Cross-Links

• PubChem: 21576985
• NPASS: NPC274022
• LOTUS: LTS0081255
• wikiData: Q104996614