(1S,5S,6S,7S)-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one

Details

• Internal ID: cb89dfcd-3f8a-49ba-8a2a-2b461e9e997d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,5S,6S,7S)-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one
• SMILES (Canonical): CC1=CCC2C3C1C2(CC(=O)C3C(C)C)C
• SMILES (Isomeric): CC1=CC[C@H]2[C@H]3[C@@H]1C2(CC(=O)[C@H]3C(C)C)C
• InChI: InChI=1S/C15H22O/c1-8(2)12-11(16)7-15(4)10-6-5-9(3)14(15)13(10)12/h5,8,10,12-14H,6-7H2,1-4H3/t10-,12+,13+,14+,15?/m0/s1
• InChI Key: IOBJKMHAQYCWSZ-OXJPMITNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.45
• 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	+	1.0000	100.00%
Caco-2	+	0.7126	71.26%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5331	53.31%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9337	93.37%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8716	87.16%
P-glycoprotein inhibitior	-	0.9139	91.39%
P-glycoprotein substrate	-	0.9014	90.14%
CYP3A4 substrate	+	0.5489	54.89%
CYP2C9 substrate	-	0.8039	80.39%
CYP2D6 substrate	-	0.7758	77.58%
CYP3A4 inhibition	-	0.6173	61.73%
CYP2C9 inhibition	-	0.7931	79.31%
CYP2C19 inhibition	+	0.5407	54.07%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	-	0.7599	75.99%
CYP2C8 inhibition	-	0.9634	96.34%
CYP inhibitory promiscuity	-	0.6733	67.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4299	42.99%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.5825	58.25%
Skin irritation	+	0.5633	56.33%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5556	55.56%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7553	75.53%
skin sensitisation	+	0.8311	83.11%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.5508	55.08%
Acute Oral Toxicity (c)	III	0.6031	60.31%
Estrogen receptor binding	-	0.7456	74.56%
Androgen receptor binding	+	0.6201	62.01%
Thyroid receptor binding	-	0.7457	74.57%
Glucocorticoid receptor binding	-	0.7973	79.73%
Aromatase binding	-	0.8769	87.69%
PPAR gamma	-	0.8311	83.11%
Honey bee toxicity	-	0.8100	81.00%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9893	98.93%

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	97.35%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	92.56%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.25%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.97%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.61%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.96%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.90%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.47%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.92%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.35%	93.56%
CHEMBL1871	P10275	Androgen Receptor	82.89%	96.43%
CHEMBL4208	P20618	Proteasome component C5	80.17%	90.00%

Plants that contains it

• Neomirandea guevarii

Cross-Links

• PubChem: 163191011
• LOTUS: LTS0174425
• wikiData: Q105116564