Aflastatin A

Details

• Internal ID: a47a3d5a-7186-4487-9ca2-4a939e4c6641
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (3E)-3-[(E)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-enylidene]-1,5-dimethylpyrrolidine-2,4-dione
• InChI: InChI=1S/C62H115NO24/c1-12-13-14-15-16-17-18-19-38(64)28-62(86)60(84)59(83)57(81)47(87-62)27-46(72)56(80)58(82)55(79)45(71)25-40(66)23-39(65)24-41(67)32(5)50(74)33(6)42(68)26-43(69)34(7)51(75)35(8)52(76)36(9)53(77)44(70)22-30(3)20-29(2)21-31(4)49(73)48-54(78)37(10)63(11)61(48)85/h21,29-30,32-47,50-53,55-60,64-77,79-84,86H,12-20,22-28H2,1-11H3/b31-21+,49-48+/t29?,30?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47-,50?,51?,52?,53?,55?,56?,57-,58?,59+,60+,62+/m1/s1
• InChI Key: VAQYWUJSXJULKR-CFVWPHSWSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₁₅NO₂₄
• Molecular Weight: 1258.60 g/mol
• Exact Mass: 1257.78090353 g/mol
• Topological Polar Surface Area (TPSA): 471.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): -1.17
• H-Bond Acceptor: 24
• H-Bond Donor: 21
• Rotatable Bonds: 41

Synonyms

• SCHEMBL8101658

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6782	67.82%
Caco-2	-	0.8640	86.40%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.5662	56.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8415	84.15%
OATP1B3 inhibitior	+	0.9232	92.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9072	90.72%
BSEP inhibitior	+	0.8659	86.59%
P-glycoprotein inhibitior	+	0.7383	73.83%
P-glycoprotein substrate	+	0.7305	73.05%
CYP3A4 substrate	+	0.7114	71.14%
CYP2C9 substrate	-	0.7992	79.92%
CYP2D6 substrate	-	0.8800	88.00%
CYP3A4 inhibition	-	0.8227	82.27%
CYP2C9 inhibition	-	0.8510	85.10%
CYP2C19 inhibition	-	0.8245	82.45%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.8019	80.19%
CYP2C8 inhibition	+	0.6057	60.57%
CYP inhibitory promiscuity	-	0.9595	95.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5223	52.23%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.8991	89.91%
Skin irritation	-	0.7406	74.06%
Skin corrosion	-	0.9080	90.80%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7371	73.71%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8562	85.62%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5266	52.66%
Acute Oral Toxicity (c)	III	0.5623	56.23%
Estrogen receptor binding	+	0.8306	83.06%
Androgen receptor binding	+	0.6929	69.29%
Thyroid receptor binding	+	0.5913	59.13%
Glucocorticoid receptor binding	+	0.7482	74.82%
Aromatase binding	+	0.6539	65.39%
PPAR gamma	+	0.8198	81.98%
Honey bee toxicity	-	0.7464	74.64%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5024	50.24%
Fish aquatic toxicity	+	0.8240	82.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.02%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.88%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.38%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.79%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.45%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.59%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.65%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	91.37%	90.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.18%	100.00%
CHEMBL325	Q13547	Histone deacetylase 1	90.78%	95.92%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.94%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.60%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.70%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.88%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.60%	92.08%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.30%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.99%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.45%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.98%	90.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.64%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.53%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.23%	86.33%
CHEMBL2514	O95665	Neurotensin receptor 2	84.21%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	83.96%	93.31%
CHEMBL5255	O00206	Toll-like receptor 4	83.85%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.45%	93.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.37%	92.32%
CHEMBL321	P14780	Matrix metalloproteinase 9	82.82%	92.12%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.08%	96.37%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.38%	94.50%
CHEMBL4072	P07858	Cathepsin B	81.07%	93.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.82%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.68%	99.23%
CHEMBL299	P17252	Protein kinase C alpha	80.52%	98.03%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.49%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54690336
• LOTUS: LTS0214203
• wikiData: Q77521174