(4S)-3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-one

Details

• Internal ID: 93c104a3-82fa-4109-af24-d243b740173d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S)-3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-one
• SMILES (Canonical): CC1=CC=C(C=C1)C2(CC(=O)CC2(C)C)C
• SMILES (Isomeric): CC1=CC=C(C=C1)[C@]2(CC(=O)CC2(C)C)C
• InChI: InChI=1S/C15H20O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8H,9-10H2,1-4H3/t15-/m1/s1
• InChI Key: MTWLTRIBMFLOIL-OAHLLOKOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O
• Molecular Weight: 216.32 g/mol
• Exact Mass: 216.151415257 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.64
• 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	+	0.9968	99.68%
Caco-2	+	0.9597	95.97%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7753	77.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9539	95.39%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4547	45.47%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.9716	97.16%
CYP3A4 substrate	-	0.5996	59.96%
CYP2C9 substrate	-	0.7865	78.65%
CYP2D6 substrate	-	0.7264	72.64%
CYP3A4 inhibition	-	0.8369	83.69%
CYP2C9 inhibition	-	0.8177	81.77%
CYP2C19 inhibition	-	0.8081	80.81%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.7204	72.04%
CYP2C8 inhibition	-	0.9896	98.96%
CYP inhibitory promiscuity	-	0.8880	88.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7317	73.17%
Carcinogenicity (trinary)	Non-required	0.5514	55.14%
Eye corrosion	-	0.8595	85.95%
Eye irritation	+	0.7496	74.96%
Skin irritation	+	0.6424	64.24%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5084	50.84%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.8401	84.01%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.7320	73.20%
Acute Oral Toxicity (c)	III	0.4895	48.95%
Estrogen receptor binding	-	0.7525	75.25%
Androgen receptor binding	-	0.6167	61.67%
Thyroid receptor binding	-	0.6806	68.06%
Glucocorticoid receptor binding	-	0.8540	85.40%
Aromatase binding	-	0.5761	57.61%
PPAR gamma	-	0.6406	64.06%
Honey bee toxicity	-	0.9684	96.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9787	97.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	84.82%	94.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.24%	90.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.83%	96.09%

Plants that contains it

• Platycladus orientalis

Cross-Links

• PubChem: 11321894
• NPASS: NPC62571