Dhilirolide D

Details

• Internal ID: a0d5f24b-0e90-4ca2-9217-83841dfbad16
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1R,2S,11R,14R,16R,17S)-11,16-dihydroxy-2,6,6,11,14,17-hexamethyl-20-methylidene-7,18-dioxapentacyclo[12.5.1.01,16.02,12.05,10]icosa-4,9-diene-8,15,19-trione
• InChI: InChI=1S/C25H30O7/c1-12-21(5)11-16-22(6,24(12)19(28)31-13(2)25(24,30)18(21)27)9-8-14-15(23(16,7)29)10-17(26)32-20(14,3)4/h8,10,13,16,29-30H,1,9,11H2,2-7H3/t13-,16?,21+,22-,23-,24-,25+/m0/s1
• InChI Key: IJLFVBWYDPGYDN-FHRNZRIZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₇
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.19915329 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	-	0.5367	53.67%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7281	72.81%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8800	88.00%
OATP1B3 inhibitior	+	0.8346	83.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5474	54.74%
P-glycoprotein inhibitior	-	0.5621	56.21%
P-glycoprotein substrate	-	0.5654	56.54%
CYP3A4 substrate	+	0.6497	64.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8857	88.57%
CYP3A4 inhibition	-	0.5536	55.36%
CYP2C9 inhibition	-	0.7293	72.93%
CYP2C19 inhibition	-	0.8201	82.01%
CYP2D6 inhibition	-	0.9246	92.46%
CYP1A2 inhibition	-	0.7446	74.46%
CYP2C8 inhibition	-	0.6175	61.75%
CYP inhibitory promiscuity	-	0.8266	82.66%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4244	42.44%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.5308	53.08%
Skin corrosion	-	0.8933	89.33%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5526	55.26%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.7357	73.57%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6515	65.15%
Acute Oral Toxicity (c)	III	0.4465	44.65%
Estrogen receptor binding	+	0.7090	70.90%
Androgen receptor binding	+	0.7281	72.81%
Thyroid receptor binding	+	0.7664	76.64%
Glucocorticoid receptor binding	+	0.7448	74.48%
Aromatase binding	+	0.7819	78.19%
PPAR gamma	+	0.6013	60.13%
Honey bee toxicity	-	0.8154	81.54%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	93.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.82%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.37%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.49%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.59%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.15%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.00%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.29%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.17%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.56%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585434
• LOTUS: LTS0269214
• wikiData: Q77422368