13-(Furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.12,13.01,11.05,15]hexadecan-7-one

Details

• Internal ID: 41990cb2-1799-4a0e-ac74-b821aebd4461
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.12,13.01,11.05,15]hexadecan-7-one
• SMILES (Canonical): CC1CC2C3(C(CCC4C35C1(CC(O4)(O5)C6=COC=C6)C)C(=O)O2)C
• SMILES (Isomeric): CC1CC2C3(C(CCC4C35C1(CC(O4)(O5)C6=COC=C6)C)C(=O)O2)C
• InChI: InChI=1S/C20H24O5/c1-11-8-15-18(3)13(16(21)23-15)4-5-14-20(18)17(11,2)10-19(24-14,25-20)12-6-7-22-9-12/h6-7,9,11,13-15H,4-5,8,10H2,1-3H3
• InChI Key: HXSGFJDNPUGGNH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 57.90 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 5
• 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	+	0.9860	98.60%
Caco-2	+	0.8075	80.75%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6766	67.66%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.7340	73.40%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7426	74.26%
P-glycoprotein inhibitior	-	0.6555	65.55%
P-glycoprotein substrate	-	0.6391	63.91%
CYP3A4 substrate	+	0.6456	64.56%
CYP2C9 substrate	-	0.6062	60.62%
CYP2D6 substrate	-	0.8364	83.64%
CYP3A4 inhibition	-	0.5650	56.50%
CYP2C9 inhibition	-	0.9274	92.74%
CYP2C19 inhibition	-	0.8537	85.37%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.6766	67.66%
CYP2C8 inhibition	-	0.7807	78.07%
CYP inhibitory promiscuity	-	0.9202	92.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5559	55.59%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9424	94.24%
Skin irritation	-	0.6264	62.64%
Skin corrosion	-	0.8466	84.66%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8008	80.08%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.9039	90.39%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4523	45.23%
Acute Oral Toxicity (c)	III	0.3925	39.25%
Estrogen receptor binding	+	0.9213	92.13%
Androgen receptor binding	+	0.7308	73.08%
Thyroid receptor binding	+	0.7386	73.86%
Glucocorticoid receptor binding	+	0.7392	73.92%
Aromatase binding	+	0.8292	82.92%
PPAR gamma	+	0.6911	69.11%
Honey bee toxicity	-	0.8282	82.82%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9815	98.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.37%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.20%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.84%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.32%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.66%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.33%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.69%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	83.09%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.17%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.52%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.44%	95.71%

Plants that contains it

• Adelanthus lindenbergianus

Cross-Links

• PubChem: 163041134
• LOTUS: LTS0087883
• wikiData: Q105035134