(1S,6S,7R,10S,11R,14R,15R,18R,19S)-2,2,7,10,15,18-hexamethyl-14-propan-2-yl-22,23,24-trioxahexacyclo[19.2.1.01,6.07,19.010,18.011,15]tetracosane

Details

• Internal ID: 426f12d1-c7f6-47df-bbd7-037b9dd97500
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,6S,7R,10S,11R,14R,15R,18R,19S)-2,2,7,10,15,18-hexamethyl-14-propan-2-yl-22,23,24-trioxahexacyclo[19.2.1.01,6.07,19.010,18.011,15]tetracosane
• SMILES (Canonical): CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC5OC6(C4CCCC6(C)C)OO5)C)C)C)C
• SMILES (Isomeric): CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC5O[C@@]6([C@H]4CCCC6(C)C)OO5)C)C)C)C
• InChI: InChI=1S/C30H50O3/c1-19(2)20-11-12-21-26(20,5)14-16-29(8)23-18-24-31-30(33-32-24)22(10-9-13-25(30,3)4)27(23,6)15-17-28(21,29)7/h19-24H,9-18H2,1-8H3/t20-,21-,22+,23+,24?,26-,27+,28+,29-,30+/m1/s1
• InChI Key: XZFPIRANKNFFCD-KRRPYQPGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 9.80
• Atomic LogP (AlogP): 8.13
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	-	0.5207	52.07%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.3995	39.95%
OATP2B1 inhibitior	-	0.5805	58.05%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6065	60.65%
P-glycoprotein inhibitior	-	0.6145	61.45%
P-glycoprotein substrate	-	0.6921	69.21%
CYP3A4 substrate	+	0.6458	64.58%
CYP2C9 substrate	-	0.8101	81.01%
CYP2D6 substrate	-	0.7321	73.21%
CYP3A4 inhibition	-	0.9378	93.78%
CYP2C9 inhibition	-	0.8109	81.09%
CYP2C19 inhibition	-	0.6954	69.54%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.5407	54.07%
CYP2C8 inhibition	-	0.6612	66.12%
CYP inhibitory promiscuity	-	0.8785	87.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5776	57.76%
Eye corrosion	-	0.9730	97.30%
Eye irritation	-	0.8197	81.97%
Skin irritation	-	0.7357	73.57%
Skin corrosion	-	0.9117	91.17%
Ames mutagenesis	-	0.5328	53.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6005	60.05%
skin sensitisation	-	0.7352	73.52%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6869	68.69%
Acute Oral Toxicity (c)	III	0.4719	47.19%
Estrogen receptor binding	+	0.7513	75.13%
Androgen receptor binding	+	0.7131	71.31%
Thyroid receptor binding	+	0.6168	61.68%
Glucocorticoid receptor binding	+	0.7309	73.09%
Aromatase binding	+	0.7305	73.05%
PPAR gamma	+	0.5910	59.10%
Honey bee toxicity	-	0.6039	60.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9731	97.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.94%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.59%	96.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.76%	96.61%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	91.46%	95.34%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.67%	92.88%
CHEMBL2039	P27338	Monoamine oxidase B	90.57%	92.51%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.30%	99.18%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.80%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.26%	97.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	89.17%	96.31%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.13%	97.31%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	88.86%	98.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.74%	95.89%
CHEMBL206	P03372	Estrogen receptor alpha	88.54%	97.64%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	88.29%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	88.28%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.56%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.75%	95.58%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.49%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.02%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.70%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.37%	97.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.00%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.86%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.86%	92.86%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.85%	87.16%
CHEMBL2581	P07339	Cathepsin D	84.77%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	84.60%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.91%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.60%	91.03%
CHEMBL3869	P50281	Matrix metalloproteinase 14	83.30%	93.10%
CHEMBL1937	Q92769	Histone deacetylase 2	82.91%	94.75%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.76%	99.00%
CHEMBL268	P43235	Cathepsin K	81.15%	96.85%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.77%	97.56%
CHEMBL4302	P08183	P-glycoprotein 1	80.10%	92.98%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.09%	99.29%

Plants that contains it

• Oleandra wallichii

Cross-Links

• PubChem: 14544123
• LOTUS: LTS0142660
• wikiData: Q104385905