(E,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-methylhept-3-en-2-ol

Details

• Internal ID: 25ff9b2a-9492-4cfe-a121-8325601b7a2f
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (E,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-methylhept-3-en-2-ol
• InChI: InChI=1S/C28H48O5/c1-19(9-7-17-27(3,4)29)21-11-13-23(31-21)25-15-16-26(33-25)24-14-12-22(32-24)20(2)10-8-18-28(5,6)30/h7-8,17-26,29-30H,9-16H2,1-6H3/b17-7+,18-8+/t19-,20-,21+,22+,23-,24-,25+,26+/m0/s1
• InChI Key: JKCKDVJGGOMNHE-WBMRNAERSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈O₅
• Molecular Weight: 464.70 g/mol
• Exact Mass: 464.35017463 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.34
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9380	93.80%
Caco-2	-	0.7277	72.77%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6577	65.77%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8933	89.33%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6166	61.66%
P-glycoprotein inhibitior	+	0.6121	61.21%
P-glycoprotein substrate	-	0.8916	89.16%
CYP3A4 substrate	-	0.5135	51.35%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.7788	77.88%
CYP3A4 inhibition	-	0.8721	87.21%
CYP2C9 inhibition	-	0.8003	80.03%
CYP2C19 inhibition	-	0.8129	81.29%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.7546	75.46%
CYP2C8 inhibition	-	0.8487	84.87%
CYP inhibitory promiscuity	-	0.7165	71.65%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6029	60.29%
Eye corrosion	-	0.9538	95.38%
Eye irritation	-	0.9260	92.60%
Skin irritation	-	0.6548	65.48%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	-	0.5791	57.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.6743	67.43%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5875	58.75%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6333	63.33%
Acute Oral Toxicity (c)	III	0.6683	66.83%
Estrogen receptor binding	+	0.6461	64.61%
Androgen receptor binding	-	0.5911	59.11%
Thyroid receptor binding	+	0.6286	62.86%
Glucocorticoid receptor binding	+	0.5414	54.14%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5688	56.88%
Honey bee toxicity	-	0.9071	90.71%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.8753	87.53%

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	96.27%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.90%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.68%	95.93%
CHEMBL240	Q12809	HERG	90.24%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.25%	91.11%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.73%	97.47%
CHEMBL3401	O75469	Pregnane X receptor	86.94%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.23%	96.47%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.30%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.91%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.59%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.55%	95.58%

Plants that contains it

• Eurycoma longifolia

Cross-Links

• PubChem: 101129808
• NPASS: NPC2135
• LOTUS: LTS0060217
• wikiData: Q105130136