Microsporanate F

Details

• Internal ID: 591ff051-0597-4938-ae10-3351b9835216
• 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,4R,5R,6S)-5-[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
• InChI: InChI=1S/C64H92N2O21/c1-28-14-19-45(83-50-27-62(11,65)57(36(9)81-50)66-61(76)77-13)29(2)21-41-42(69)22-38(16-15-32(5)67)26-64(41)59(74)51(60(75)87-64)58(73)63(12)40(28)18-17-39-52(63)30(3)20-31(4)54(39)85-49-25-46(56(35(8)80-49)82-37(10)68)84-47-24-44(71)55(34(7)79-47)86-48-23-43(70)53(72)33(6)78-48/h14-18,21-22,30-31,33-36,39-50,52-57,69-73H,19-20,23-27,65H2,1-13H3,(H,66,76)/b16-15+,28-14+,29-21?,58-51?/t30-,31-,33-,34-,35-,36+,39-,40-,41+,42-,43+,44+,45-,46+,47-,48+,49-,50-,52+,53-,54-,55-,56-,57-,62-,63+,64-/m0/s1
• InChI Key: ATZHBDZFNNAOCA-PSKMVQGPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₉₂N₂O₂₁
• Molecular Weight: 1225.40 g/mol
• Exact Mass: 1224.61925795 g/mol
• Topological Polar Surface Area (TPSA): 326.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 5.05
• H-Bond Acceptor: 22
• H-Bond Donor: 7
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9303	93.03%
Caco-2	-	0.8606	86.06%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.3695	36.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8071	80.71%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9760	97.60%
P-glycoprotein inhibitior	+	0.7458	74.58%
P-glycoprotein substrate	+	0.8416	84.16%
CYP3A4 substrate	+	0.7599	75.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.8522	85.22%
CYP2C9 inhibition	-	0.8298	82.98%
CYP2C19 inhibition	-	0.8244	82.44%
CYP2D6 inhibition	-	0.8953	89.53%
CYP1A2 inhibition	-	0.7855	78.55%
CYP2C8 inhibition	+	0.8141	81.41%
CYP inhibitory promiscuity	-	0.8663	86.63%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4616	46.16%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7388	73.88%
Skin corrosion	-	0.9184	91.84%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7427	74.27%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6543	65.43%
skin sensitisation	-	0.8409	84.09%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5358	53.58%
Acute Oral Toxicity (c)	III	0.4578	45.78%
Estrogen receptor binding	+	0.7482	74.82%
Androgen receptor binding	+	0.7615	76.15%
Thyroid receptor binding	+	0.6605	66.05%
Glucocorticoid receptor binding	+	0.7997	79.97%
Aromatase binding	+	0.6679	66.79%
PPAR gamma	+	0.8301	83.01%
Honey bee toxicity	-	0.5859	58.59%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9310	93.10%

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	99.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.90%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.74%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.35%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.03%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.89%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.78%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.13%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.12%	94.08%
CHEMBL5028	O14672	ADAM10	88.38%	97.50%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	88.24%	97.53%
CHEMBL221	P23219	Cyclooxygenase-1	87.65%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.29%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.00%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.56%	89.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.52%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.00%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.99%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.85%	97.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.75%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.72%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.37%	91.19%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.28%	97.53%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.98%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.88%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.63%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.42%	94.23%
CHEMBL299	P17252	Protein kinase C alpha	80.86%	98.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.53%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.44%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.17%	83.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589723
• LOTUS: LTS0245232
• wikiData: Q104918756