(1S,3aE,6Z,10S,10aR)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol

Details

• Internal ID: 4dc7e7b3-5d55-43cf-aad2-7ed6dca0cbec
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1S,3aE,6Z,10S,10aR)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
• InChI: InChI=1S/C20H32O2/c1-14(2)7-5-9-16(4)18-12-11-15(3)8-6-10-17-13-22-20(21)19(17)18/h7-8,10,16,18-21H,5-6,9,11-13H2,1-4H3/b15-8-,17-10-/t16-,18+,19+,20+/m1/s1
• InChI Key: GKHAFWZZEBWQKT-WZFCUJLCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.01
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.9322	93.22%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4524	45.24%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.9253	92.53%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8429	84.29%
P-glycoprotein inhibitior	-	0.6506	65.06%
P-glycoprotein substrate	-	0.7235	72.35%
CYP3A4 substrate	+	0.5411	54.11%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7678	76.78%
CYP3A4 inhibition	-	0.7556	75.56%
CYP2C9 inhibition	-	0.6401	64.01%
CYP2C19 inhibition	-	0.6424	64.24%
CYP2D6 inhibition	-	0.8691	86.91%
CYP1A2 inhibition	+	0.5259	52.59%
CYP2C8 inhibition	-	0.8581	85.81%
CYP inhibitory promiscuity	-	0.7883	78.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6007	60.07%
Eye corrosion	-	0.9242	92.42%
Eye irritation	-	0.9830	98.30%
Skin irritation	-	0.6594	65.94%
Skin corrosion	-	0.9485	94.85%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7786	77.86%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.5658	56.58%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5077	50.77%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5891	58.91%
Acute Oral Toxicity (c)	III	0.6492	64.92%
Estrogen receptor binding	-	0.6051	60.51%
Androgen receptor binding	+	0.6296	62.96%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8484	84.84%
PPAR gamma	+	0.5641	56.41%
Honey bee toxicity	-	0.9058	90.58%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9836	98.36%

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	92.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.42%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.14%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.11%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.89%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.70%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.80%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.96%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.34%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.98%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.50%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.72%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162890852
• LOTUS: LTS0147393
• wikiData: Q105203126