Meliatoosenin E

Details

• Internal ID: d137de7d-4f5d-46da-ba44-dad8f1f200cb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > 17-furanylsteroids and derivatives
• IUPAC Name: [(1R,5S,6S,9S,10S,11R,13R,14S,15R,18S,20R)-6-(furan-3-yl)-3,11,15,18-tetrahydroxy-5,10,14-trimethyl-4,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-2-en-20-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3=C(C(=O)C5(C4C(=O)CC5C6=COC=C6)C)O)C)O)C)O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@H]([C@]23CO[C@H]([C@]1([C@@H]2C[C@H]([C@@]4(C3=C(C(=O)[C@@]5([C@H]4C(=O)C[C@H]5C6=COC=C6)C)O)C)O)C)O)O
• InChI: InChI=1S/C28H34O10/c1-12(29)38-19-9-18(32)28-11-37-24(35)26(19,3)16(28)8-17(31)27(4)21-15(30)7-14(13-5-6-36-10-13)25(21,2)23(34)20(33)22(27)28/h5-6,10,14,16-19,21,24,31-33,35H,7-9,11H2,1-4H3/t14-,16-,17+,18-,19+,21+,24+,25-,26-,27-,28-/m0/s1
• InChI Key: KDXWQLULAFZDOP-RWCUPJAESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₁₀
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.21519728 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	-	0.7567	75.67%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8603	86.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3507	35.07%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8364	83.64%
BSEP inhibitior	+	0.9074	90.74%
P-glycoprotein inhibitior	+	0.6182	61.82%
P-glycoprotein substrate	+	0.5570	55.70%
CYP3A4 substrate	+	0.7126	71.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.7024	70.24%
CYP2C9 inhibition	-	0.8550	85.50%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.8663	86.63%
CYP2C8 inhibition	+	0.7338	73.38%
CYP inhibitory promiscuity	-	0.8526	85.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4504	45.04%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9095	90.95%
Skin irritation	-	0.5933	59.33%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3620	36.20%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6594	65.94%
skin sensitisation	-	0.8696	86.96%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5910	59.10%
Acute Oral Toxicity (c)	I	0.8030	80.30%
Estrogen receptor binding	+	0.8270	82.70%
Androgen receptor binding	+	0.6770	67.70%
Thyroid receptor binding	+	0.5744	57.44%
Glucocorticoid receptor binding	+	0.8193	81.93%
Aromatase binding	+	0.7505	75.05%
PPAR gamma	+	0.6717	67.17%
Honey bee toxicity	-	0.7085	70.85%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.71%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.20%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.58%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.18%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.47%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.11%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	87.65%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.43%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.84%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.13%	94.00%
CHEMBL5028	O14672	ADAM10	80.49%	97.50%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 101562401
• NPASS: NPC163957