(1R,6R,10R,11S,13S)-4,13-dimethyl-9-methylidene-7,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-en-8-one

Details

• Internal ID: 5584745f-7783-4e6e-951c-612f1b729981
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,6R,10R,11S,13S)-4,13-dimethyl-9-methylidene-7,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-en-8-one
• SMILES (Canonical): CC1CC2C3C(C4=C(CCC14O2)C)OC(=O)C3=C
• SMILES (Isomeric): C[C@H]1C[C@H]2[C@@H]3[C@H](C4=C(CC[C@@]14O2)C)OC(=O)C3=C
• InChI: InChI=1S/C15H18O3/c1-7-4-5-15-8(2)6-10(18-15)11-9(3)14(16)17-13(11)12(7)15/h8,10-11,13H,3-6H2,1-2H3/t8-,10-,11+,13+,15+/m0/s1
• InChI Key: ODFBJXAIVIOXCZ-ATYMOLOSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 3
• 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	+	0.9934	99.34%
Caco-2	+	0.8323	83.23%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6380	63.80%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.9685	96.85%
P-glycoprotein inhibitior	-	0.8534	85.34%
P-glycoprotein substrate	-	0.8386	83.86%
CYP3A4 substrate	+	0.5917	59.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8382	83.82%
CYP3A4 inhibition	-	0.8001	80.01%
CYP2C9 inhibition	-	0.9224	92.24%
CYP2C19 inhibition	-	0.8605	86.05%
CYP2D6 inhibition	-	0.9365	93.65%
CYP1A2 inhibition	+	0.7332	73.32%
CYP2C8 inhibition	-	0.8503	85.03%
CYP inhibitory promiscuity	-	0.9252	92.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5617	56.17%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.6346	63.46%
Skin irritation	-	0.5193	51.93%
Skin corrosion	-	0.8632	86.32%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6136	61.36%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.6555	65.55%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6488	64.88%
Acute Oral Toxicity (c)	II	0.4000	40.00%
Estrogen receptor binding	-	0.5595	55.95%
Androgen receptor binding	-	0.5070	50.70%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4782	47.82%
Aromatase binding	-	0.7452	74.52%
PPAR gamma	-	0.5119	51.19%
Honey bee toxicity	-	0.6409	64.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9879	98.79%

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	92.04%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.83%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.25%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	89.14%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.69%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.65%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	82.17%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.96%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.69%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.43%	97.25%
CHEMBL1871	P10275	Androgen Receptor	80.97%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.75%	97.14%
CHEMBL3045	P05771	Protein kinase C beta	80.24%	97.63%

Plants that contains it

• Osmitopsis asteriscoides

Cross-Links

• PubChem: 162925949
• LOTUS: LTS0018143
• wikiData: Q105189793