(1S,4R,6S,10S)-4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.04,6]tridecan-12-one

Details

• Internal ID: 1fc2afe2-8803-4cd8-b318-212c101ac4bd
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1S,4R,6S,10S)-4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.04,6]tridecan-12-one
• InChI: InChI=1S/C15H22O3/c1-9-5-6-11-15(4,18-11)8-7-10-12(9)17-13(16)14(10,2)3/h10-12H,1,5-8H2,2-4H3/t10-,11+,12-,15-/m1/s1
• InChI Key: RJLKXMONMKZDGP-NWJSVONSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.84
• 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	+	0.9926	99.26%
Caco-2	+	0.7507	75.07%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6272	62.72%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.8947	89.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.8957	89.57%
P-glycoprotein inhibitior	-	0.8143	81.43%
P-glycoprotein substrate	-	0.9321	93.21%
CYP3A4 substrate	+	0.6047	60.47%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.7468	74.68%
CYP2C9 inhibition	-	0.8263	82.63%
CYP2C19 inhibition	-	0.7046	70.46%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	+	0.7890	78.90%
CYP2C8 inhibition	-	0.8852	88.52%
CYP inhibitory promiscuity	-	0.9108	91.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5821	58.21%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.7184	71.84%
Skin irritation	-	0.5229	52.29%
Skin corrosion	-	0.9047	90.47%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5823	58.23%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.7286	72.86%
skin sensitisation	+	0.5084	50.84%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6327	63.27%
Acute Oral Toxicity (c)	III	0.6111	61.11%
Estrogen receptor binding	+	0.6361	63.61%
Androgen receptor binding	-	0.6015	60.15%
Thyroid receptor binding	-	0.5400	54.00%
Glucocorticoid receptor binding	+	0.5886	58.86%
Aromatase binding	-	0.5119	51.19%
PPAR gamma	-	0.7407	74.07%
Honey bee toxicity	-	0.8710	87.10%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9905	99.05%

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	91.20%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.03%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.82%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	88.24%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.04%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.44%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.52%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.04%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.90%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.91%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.06%	93.04%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.92%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.52%	96.09%

Plants that contains it

• Pogostemon benghalensis

Cross-Links

• PubChem: 98042538
• LOTUS: LTS0250970
• wikiData: Q105237574