Plakortolide K

Details

• Internal ID: 4fd39b53-a60c-4d5b-879a-cfd6d2c78829
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: (3S,4aR,7aR)-3,4a-dimethyl-3-(12-phenyldodecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
• SMILES (Canonical): CC1(CC2(C(CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=CC=C3
• SMILES (Isomeric): C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=CC=C3
• InChI: InChI=1S/C26H40O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23H,3-10,12,15-16,19-21H2,1-2H3/t23-,25+,26-/m1/s1
• InChI Key: CEXBAUGPNZWHBZ-DMTNHVFBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₄
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.29265975 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 6.71
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

• CHEBI:68408
• DTXSID901122175
• Q27136907
• (3S,4aR,7aR)-3,4a-dimethyl-3-(12-phenyldodecyl)tetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one
• (3S,4aR,7aR)-Tetrahydro-3,4a-dimethyl-3-(12-phenyldodecyl)furo[3,2-c]-1,2-dioxin-6(3H)-one
• 1267674-23-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	-	0.5189	51.89%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5407	54.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8393	83.93%
OATP1B3 inhibitior	+	0.9277	92.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7415	74.15%
P-glycoprotein inhibitior	+	0.6774	67.74%
P-glycoprotein substrate	-	0.5060	50.60%
CYP3A4 substrate	+	0.6131	61.31%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8050	80.50%
CYP3A4 inhibition	-	0.7344	73.44%
CYP2C9 inhibition	-	0.8848	88.48%
CYP2C19 inhibition	-	0.7968	79.68%
CYP2D6 inhibition	-	0.8952	89.52%
CYP1A2 inhibition	-	0.5880	58.80%
CYP2C8 inhibition	+	0.5539	55.39%
CYP inhibitory promiscuity	-	0.8947	89.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6014	60.14%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.8922	89.22%
Skin irritation	-	0.6830	68.30%
Skin corrosion	-	0.8777	87.77%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7541	75.41%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5156	51.56%
skin sensitisation	-	0.8587	85.87%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6569	65.69%
Acute Oral Toxicity (c)	III	0.5273	52.73%
Estrogen receptor binding	+	0.6781	67.81%
Androgen receptor binding	+	0.7511	75.11%
Thyroid receptor binding	+	0.6484	64.84%
Glucocorticoid receptor binding	+	0.5896	58.96%
Aromatase binding	+	0.5251	52.51%
PPAR gamma	-	0.5191	51.91%
Honey bee toxicity	-	0.8611	86.11%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9711	97.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.80%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.34%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.97%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	90.14%	96.25%
CHEMBL3401	O75469	Pregnane X receptor	86.75%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.75%	94.62%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.52%	98.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51041525
• LOTUS: LTS0030272
• wikiData: Q27136907