(1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione

Details

• Internal ID: 5a7a9786-0fea-4d38-baec-631aab08334a
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione
• InChI: InChI=1S/C15H18O6/c1-6-7-4-5-14(2)10(16)8(9(7)19-12(6)17)15(3)11(20-15)13(18)21-14/h7-9,11,13,18H,1,4-5H2,2-3H3/t7-,8+,9-,11-,13-,14-,15+/m0/s1
• InChI Key: NPBFXZQVEHCIBA-MCDOWMRKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.33
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9563	95.63%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6245	62.45%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8524	85.24%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6771	67.71%
BSEP inhibitior	-	0.9735	97.35%
P-glycoprotein inhibitior	-	0.8574	85.74%
P-glycoprotein substrate	-	0.7854	78.54%
CYP3A4 substrate	+	0.6425	64.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	-	0.8153	81.53%
CYP2C9 inhibition	-	0.8685	86.85%
CYP2C19 inhibition	-	0.8932	89.32%
CYP2D6 inhibition	-	0.9166	91.66%
CYP1A2 inhibition	-	0.5349	53.49%
CYP2C8 inhibition	-	0.6660	66.60%
CYP inhibitory promiscuity	-	0.9593	95.93%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4774	47.74%
Eye corrosion	-	0.9728	97.28%
Eye irritation	-	0.8994	89.94%
Skin irritation	-	0.5542	55.42%
Skin corrosion	-	0.7739	77.39%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7076	70.76%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7308	73.08%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7813	78.13%
Acute Oral Toxicity (c)	III	0.3655	36.55%
Estrogen receptor binding	+	0.7955	79.55%
Androgen receptor binding	+	0.7104	71.04%
Thyroid receptor binding	+	0.5265	52.65%
Glucocorticoid receptor binding	+	0.5426	54.26%
Aromatase binding	+	0.5320	53.20%
PPAR gamma	-	0.5989	59.89%
Honey bee toxicity	-	0.7007	70.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9374	93.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.57%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.91%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.70%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.37%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.44%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.56%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.29%	95.89%
CHEMBL4530	P00488	Coagulation factor XIII	83.22%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.05%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.01%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.23%	90.17%

Plants that contains it

• Aspilia floribunda

Cross-Links

• PubChem: 162821786
• LOTUS: LTS0126059
• wikiData: Q105182954