Meliatoosenin Q

Details

• Internal ID: 02d04fec-db25-4a50-9f5a-ea92c71a9421
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [(1R,2S,4R,5R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2,2-dimethoxyethyl)-5-(furan-3-yl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(CC5C6=COC=C6)C)C)CC(OC)OC)C)C)OC(=O)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C(C[C@@H]5C6=COC=C6)C)C)CC(OC)OC)C)C)OC(=O)C
• InChI: InChI=1S/C35H48O9/c1-10-18(2)32(37)43-25-15-24(42-20(4)36)33(5)17-41-29-30(33)34(25,6)23(14-26(38-8)39-9)35(7)27-19(3)13-22(21-11-12-40-16-21)28(27)44-31(29)35/h10-12,16,22-26,28-31H,13-15,17H2,1-9H3/b18-10+/t22-,23-,24-,25+,28-,29-,30+,31-,33-,34+,35-/m1/s1
• InChI Key: OEJABDKKODLSEA-ICVOCXGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈O₉
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.32983310 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 5.74
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	-	0.7272	72.72%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7912	79.12%
OATP2B1 inhibitior	-	0.7221	72.21%
OATP1B1 inhibitior	+	0.7410	74.10%
OATP1B3 inhibitior	+	0.9115	91.15%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9933	99.33%
P-glycoprotein inhibitior	+	0.8493	84.93%
P-glycoprotein substrate	+	0.7015	70.15%
CYP3A4 substrate	+	0.7251	72.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8944	89.44%
CYP3A4 inhibition	+	0.6170	61.70%
CYP2C9 inhibition	-	0.7943	79.43%
CYP2C19 inhibition	-	0.8412	84.12%
CYP2D6 inhibition	-	0.9533	95.33%
CYP1A2 inhibition	-	0.8859	88.59%
CYP2C8 inhibition	+	0.7760	77.60%
CYP inhibitory promiscuity	-	0.5319	53.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4433	44.33%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8945	89.45%
Skin irritation	-	0.7001	70.01%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8073	80.73%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5555	55.55%
skin sensitisation	-	0.8458	84.58%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5069	50.69%
Acute Oral Toxicity (c)	I	0.5488	54.88%
Estrogen receptor binding	+	0.8213	82.13%
Androgen receptor binding	+	0.6891	68.91%
Thyroid receptor binding	+	0.6186	61.86%
Glucocorticoid receptor binding	+	0.8033	80.33%
Aromatase binding	+	0.7266	72.66%
PPAR gamma	+	0.7837	78.37%
Honey bee toxicity	-	0.6077	60.77%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
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	98.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.54%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.12%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.69%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.33%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.92%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.35%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.13%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.87%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.18%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.24%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.67%	95.50%
CHEMBL5028	O14672	ADAM10	83.20%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.14%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	82.52%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.36%	97.14%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.89%	89.44%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.60%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.21%	93.56%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 56950763
• NPASS: NPC235496