15-Oxolaurene

Details

• Internal ID: d039469f-8e95-4ce9-b6bf-28c415f60663
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]benzaldehyde
• SMILES (Canonical): CC1C(=C)CCC1(C)C2=CC=C(C=C2)C=O
• SMILES (Isomeric): C[C@H]1C(=C)CC[C@@]1(C)C2=CC=C(C=C2)C=O
• InChI: InChI=1S/C15H18O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4-7,10,12H,1,8-9H2,2-3H3/t12-,15+/m0/s1
• InChI Key: KRHXCOJQYVTERL-SWLSCSKDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O
• Molecular Weight: 214.30 g/mol
• Exact Mass: 214.135765193 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.9280	92.80%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4175	41.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8711	87.11%
OATP1B3 inhibitior	+	0.8376	83.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8450	84.50%
P-glycoprotein inhibitior	-	0.9694	96.94%
P-glycoprotein substrate	-	0.9343	93.43%
CYP3A4 substrate	-	0.5383	53.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7618	76.18%
CYP3A4 inhibition	-	0.9253	92.53%
CYP2C9 inhibition	-	0.8939	89.39%
CYP2C19 inhibition	-	0.7420	74.20%
CYP2D6 inhibition	-	0.9320	93.20%
CYP1A2 inhibition	-	0.6990	69.90%
CYP2C8 inhibition	-	0.8761	87.61%
CYP inhibitory promiscuity	-	0.6099	60.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5366	53.66%
Eye corrosion	-	0.8876	88.76%
Eye irritation	-	0.8574	85.74%
Skin irritation	+	0.6099	60.99%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4434	44.34%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5971	59.71%
skin sensitisation	+	0.8491	84.91%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7415	74.15%
Acute Oral Toxicity (c)	III	0.8920	89.20%
Estrogen receptor binding	-	0.5830	58.30%
Androgen receptor binding	+	0.5798	57.98%
Thyroid receptor binding	-	0.6504	65.04%
Glucocorticoid receptor binding	-	0.7062	70.62%
Aromatase binding	+	0.5469	54.69%
PPAR gamma	-	0.5764	57.64%
Honey bee toxicity	-	0.8920	89.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.20%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.05%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.75%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.25%	100.00%
CHEMBL233	P35372	Mu opioid receptor	86.25%	97.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.19%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.37%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.24%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.31%	94.45%

Plants that contains it

• Eleutherococcus giraldii
• Lespedeza davidii
• Solanum aethiopicum
• Tectona grandis

Cross-Links

• PubChem: 23426957
• NPASS: NPC102889
• LOTUS: LTS0194651
• wikiData: Q105145023