(1R,2S,4S,6E,8R,13S,15S)-2-methoxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-4,8-diol

Details

• Internal ID: b51937c9-84f0-4711-aed1-7f6e2d71a472
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,2S,4S,6E,8R,13S,15S)-2-methoxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-4,8-diol
• InChI: InChI=1S/C21H32O5/c1-13-6-7-15-8-9-19-17(24-5)25-20(23,12-14(2)11-16(22)10-13)21(19,26-19)18(15,3)4/h11,15-17,22-23H,1,6-10,12H2,2-5H3/b14-11+/t15-,16+,17-,19-,20-,21-/m0/s1
• InChI Key: XERAFJSRTHPUGI-MNECLBQXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₅
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.22497412 g/mol
• Topological Polar Surface Area (TPSA): 71.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9512	95.12%
Caco-2	+	0.6359	63.59%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5417	54.17%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.8933	89.33%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5319	53.19%
P-glycoprotein inhibitior	-	0.8038	80.38%
P-glycoprotein substrate	-	0.6331	63.31%
CYP3A4 substrate	+	0.6715	67.15%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.7394	73.94%
CYP2C9 inhibition	-	0.7616	76.16%
CYP2C19 inhibition	-	0.7548	75.48%
CYP2D6 inhibition	-	0.9013	90.13%
CYP1A2 inhibition	-	0.6793	67.93%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8970	89.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5470	54.70%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9346	93.46%
Skin irritation	-	0.6231	62.31%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5234	52.34%
skin sensitisation	-	0.7778	77.78%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5731	57.31%
Acute Oral Toxicity (c)	I	0.3286	32.86%
Estrogen receptor binding	+	0.7888	78.88%
Androgen receptor binding	+	0.6512	65.12%
Thyroid receptor binding	+	0.6568	65.68%
Glucocorticoid receptor binding	+	0.7353	73.53%
Aromatase binding	+	0.7414	74.14%
PPAR gamma	+	0.5734	57.34%
Honey bee toxicity	-	0.7865	78.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9565	95.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.67%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.63%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.52%	92.94%
CHEMBL1871	P10275	Androgen Receptor	87.27%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.83%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.21%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.97%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.02%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.11%	97.14%
CHEMBL2581	P07339	Cathepsin D	80.52%	98.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.10%	92.68%
CHEMBL3820	P35557	Hexokinase type IV	80.07%	91.96%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162961621
• LOTUS: LTS0118238
• wikiData: Q105326550