Microsporanate E

Details

• Internal ID: cc7b749b-063b-4981-b557-7b8c9c1f42b5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(1S,5S,6R,9S,11E,13S,16S,17S,18S,20S,21R,22S)-9-[(2R,4S,5R,6R)-4-amino-5-(methoxycarbonylamino)-4,6-dimethyloxan-2-yl]oxy-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(E)-3-oxobut-1-enyl]-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-4-[(2S,5R,6S)-5-[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
• InChI: InChI=1S/C64H92N2O20/c1-29-14-19-45(82-51-28-62(11,65)57(37(9)80-51)66-61(75)76-13)30(2)23-42-43(69)24-39(16-15-33(5)67)27-64(42)59(73)52(60(74)86-64)58(72)63(12)41(29)18-17-40-53(63)31(3)22-32(4)55(40)85-50-26-47(56(36(8)79-50)81-38(10)68)84-48-21-20-46(34(6)77-48)83-49-25-44(70)54(71)35(7)78-49/h14-18,23-24,31-32,34-37,40-51,53-57,69-72H,19-22,25-28,65H2,1-13H3,(H,66,75)/b16-15+,29-14+,30-23?,58-52?/t31-,32-,34-,35-,36-,37+,40-,41-,42+,43-,44+,45-,46+,47+,48-,49+,50-,51-,53+,54-,55-,56-,57-,62-,63+,64-/m0/s1
• InChI Key: VTHFDLGTUPJJPP-ZHQRYQIVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₉₂N₂O₂₀
• Molecular Weight: 1209.40 g/mol
• Exact Mass: 1208.62434333 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 6.08
• H-Bond Acceptor: 21
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9117	91.17%
Caco-2	-	0.8607	86.07%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4738	47.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8069	80.69%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	+	0.9702	97.02%
P-glycoprotein inhibitior	+	0.7463	74.63%
P-glycoprotein substrate	+	0.8414	84.14%
CYP3A4 substrate	+	0.7619	76.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.8606	86.06%
CYP2C9 inhibition	-	0.8051	80.51%
CYP2C19 inhibition	-	0.8033	80.33%
CYP2D6 inhibition	-	0.9010	90.10%
CYP1A2 inhibition	-	0.7807	78.07%
CYP2C8 inhibition	+	0.8318	83.18%
CYP inhibitory promiscuity	-	0.8677	86.77%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4637	46.37%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.8980	89.80%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9130	91.30%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7358	73.58%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6668	66.68%
skin sensitisation	-	0.8401	84.01%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5748	57.48%
Acute Oral Toxicity (c)	III	0.4669	46.69%
Estrogen receptor binding	+	0.7575	75.75%
Androgen receptor binding	+	0.7631	76.31%
Thyroid receptor binding	+	0.6578	65.78%
Glucocorticoid receptor binding	+	0.8002	80.02%
Aromatase binding	+	0.6461	64.61%
PPAR gamma	+	0.8366	83.66%
Honey bee toxicity	-	0.5909	59.09%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9098	90.98%

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	99.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.01%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.52%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.34%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.61%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.98%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.66%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.43%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.98%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.00%	92.94%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.65%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.58%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.09%	85.14%
CHEMBL5028	O14672	ADAM10	88.83%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.93%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.46%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.14%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.09%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.96%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	84.95%	90.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.85%	97.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.61%	89.50%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.53%	90.93%
CHEMBL340	P08684	Cytochrome P450 3A4	84.43%	91.19%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.36%	94.23%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.99%	97.53%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.50%	97.53%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.53%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.56%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.21%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.15%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.07%	91.07%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.99%	83.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.98%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	80.60%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589722
• LOTUS: LTS0108127
• wikiData: Q105292733