Isodictyohemiacetal

Details

• Internal ID: 94ff2d52-d454-4f71-a97a-e748b20bf0bd
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol
• SMILES (Canonical): CC1=CCCC2COC(C2C(CC1)C(C)CCC=C(C)C)O
• SMILES (Isomeric): C/C/1=C\CCC2COC(C2C(CC1)C(C)CCC=C(C)C)O
• InChI: InChI=1S/C20H34O2/c1-14(2)7-5-9-16(4)18-12-11-15(3)8-6-10-17-13-22-20(21)19(17)18/h7-8,16-21H,5-6,9-13H2,1-4H3/b15-8+
• InChI Key: NMBAONOLUPHOQS-OVCLIPMQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.09
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL1652222

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.9140	91.40%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4188	41.88%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9221	92.21%
OATP1B3 inhibitior	+	0.9193	91.93%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8164	81.64%
P-glycoprotein inhibitior	-	0.8547	85.47%
P-glycoprotein substrate	-	0.7449	74.49%
CYP3A4 substrate	+	0.5214	52.14%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7678	76.78%
CYP3A4 inhibition	-	0.7484	74.84%
CYP2C9 inhibition	-	0.6651	66.51%
CYP2C19 inhibition	-	0.6441	64.41%
CYP2D6 inhibition	-	0.8732	87.32%
CYP1A2 inhibition	+	0.5192	51.92%
CYP2C8 inhibition	-	0.8567	85.67%
CYP inhibitory promiscuity	-	0.7844	78.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6172	61.72%
Eye corrosion	-	0.9188	91.88%
Eye irritation	-	0.9467	94.67%
Skin irritation	-	0.6540	65.40%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	-	0.5670	56.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4236	42.36%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6425	64.25%
skin sensitisation	-	0.5319	53.19%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5034	50.34%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7454	74.54%
Acute Oral Toxicity (c)	III	0.6640	66.40%
Estrogen receptor binding	-	0.6066	60.66%
Androgen receptor binding	-	0.5273	52.73%
Thyroid receptor binding	-	0.4921	49.21%
Glucocorticoid receptor binding	+	0.5703	57.03%
Aromatase binding	-	0.8476	84.76%
PPAR gamma	+	0.5825	58.25%
Honey bee toxicity	-	0.9131	91.31%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9817	98.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.63%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.80%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.46%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.97%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.83%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.25%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.21%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.38%	95.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.88%	96.47%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.14%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.51%	89.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.15%	97.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.75%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.70%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53321984
• LOTUS: LTS0100138
• wikiData: Q105181679