Plakortolide H

Details

• Internal ID: 1a3cf31b-1bb8-4140-8c2a-918f53d5e416
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
• InChI: InChI=1S/C25H32O4/c1-20(13-9-6-4-5-7-10-14-21-15-11-8-12-16-21)18-24(2)19-25(3)22(28-29-24)17-23(26)27-25/h6,8-16,22H,4-5,7,17-19H2,1-3H3/b9-6+,14-10+,20-13+/t22-,24+,25-/m0/s1
• InChI Key: CPCDZHAAYWQQMM-BFTVFCNYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₄
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23005950 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.95
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.5306	53.06%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4987	49.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7250	72.50%
OATP1B3 inhibitior	+	0.8915	89.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9378	93.78%
P-glycoprotein inhibitior	+	0.8209	82.09%
P-glycoprotein substrate	-	0.5384	53.84%
CYP3A4 substrate	+	0.6462	64.62%
CYP2C9 substrate	-	0.8144	81.44%
CYP2D6 substrate	-	0.8376	83.76%
CYP3A4 inhibition	-	0.5637	56.37%
CYP2C9 inhibition	-	0.8719	87.19%
CYP2C19 inhibition	-	0.7736	77.36%
CYP2D6 inhibition	-	0.8805	88.05%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.5719	57.19%
CYP inhibitory promiscuity	-	0.7459	74.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5283	52.83%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9545	95.45%
Skin irritation	-	0.6108	61.08%
Skin corrosion	-	0.9270	92.70%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8828	88.28%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5667	56.67%
skin sensitisation	-	0.8011	80.11%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5594	55.94%
Acute Oral Toxicity (c)	III	0.4017	40.17%
Estrogen receptor binding	+	0.7825	78.25%
Androgen receptor binding	+	0.7647	76.47%
Thyroid receptor binding	+	0.7093	70.93%
Glucocorticoid receptor binding	+	0.7894	78.94%
Aromatase binding	+	0.6782	67.82%
PPAR gamma	+	0.6865	68.65%
Honey bee toxicity	-	0.8587	85.87%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9910	99.10%

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	98.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.59%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.47%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.98%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	88.45%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.56%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.19%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.18%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.14%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.32%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11811378
• LOTUS: LTS0074987
• wikiData: Q104967429