Modiolide D

Details

• Internal ID: 661d0f5a-35c2-4667-855d-5ac7d090e206
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: [(2R,4S,5E,7R,8Z)-4-hydroxy-2-methyl-10-oxo-2,3,4,7-tetrahydrooxecin-7-yl] acetate
• InChI: InChI=1S/C12H16O5/c1-8-7-10(14)3-4-11(17-9(2)13)5-6-12(15)16-8/h3-6,8,10-11,14H,7H2,1-2H3/b4-3+,6-5-/t8-,10-,11-/m1/s1
• InChI Key: IGZKYXHLVMUBGS-OGHIQYRTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.73
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9759	97.59%
Caco-2	+	0.5968	59.68%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6401	64.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9668	96.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8556	85.56%
P-glycoprotein inhibitior	-	0.9701	97.01%
P-glycoprotein substrate	-	0.8748	87.48%
CYP3A4 substrate	+	0.5246	52.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9000	90.00%
CYP3A4 inhibition	-	0.8485	84.85%
CYP2C9 inhibition	-	0.9619	96.19%
CYP2C19 inhibition	-	0.9400	94.00%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.9147	91.47%
CYP2C8 inhibition	-	0.9547	95.47%
CYP inhibitory promiscuity	-	0.9837	98.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7771	77.71%
Carcinogenicity (trinary)	Non-required	0.6005	60.05%
Eye corrosion	-	0.7440	74.40%
Eye irritation	-	0.8895	88.95%
Skin irritation	-	0.6399	63.99%
Skin corrosion	-	0.7969	79.69%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7297	72.97%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5518	55.18%
skin sensitisation	-	0.7580	75.80%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5561	55.61%
Acute Oral Toxicity (c)	III	0.4273	42.73%
Estrogen receptor binding	-	0.5819	58.19%
Androgen receptor binding	-	0.7361	73.61%
Thyroid receptor binding	-	0.7285	72.85%
Glucocorticoid receptor binding	-	0.5823	58.23%
Aromatase binding	-	0.7674	76.74%
PPAR gamma	-	0.8124	81.24%
Honey bee toxicity	-	0.7600	76.00%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.3944	39.44%

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	94.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.66%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.30%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.90%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.00%	81.11%
CHEMBL340	P08684	Cytochrome P450 3A4	81.95%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.24%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589566
• LOTUS: LTS0275856
• wikiData: Q105112888