[6-[[5,23-Dihydroxy-9-[5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-(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-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: 69705f86-119f-4227-98ed-5f4a7f62c025
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [6-[[5,23-dihydroxy-9-[5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-(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-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
• InChI: InChI=1S/C64H90N2O22/c1-29-14-19-45(84-51-28-62(11,66(76)77)57(37(9)82-51)65-61(75)78-13)30(2)23-42-43(69)24-39(16-15-33(5)67)27-64(42)59(73)52(60(74)88-64)58(72)63(12)41(29)18-17-40-53(63)31(3)22-32(4)55(40)87-50-26-47(56(36(8)81-50)83-38(10)68)86-48-21-20-46(34(6)79-48)85-49-25-44(70)54(71)35(7)80-49/h14-18,23-24,31-32,34-37,40-51,53-57,69-72H,19-22,25-28H2,1-13H3,(H,65,75)
• InChI Key: WDXDKBJXPGIAQF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₉₀N₂O₂₂
• Molecular Weight: 1239.40 g/mol
• Exact Mass: 1238.59852250 g/mol
• Topological Polar Surface Area (TPSA): 326.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 6.40
• H-Bond Acceptor: 22
• H-Bond Donor: 5
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8814	88.14%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4143	41.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8006	80.06%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8072	80.72%
BSEP inhibitior	+	0.9741	97.41%
P-glycoprotein inhibitior	+	0.7449	74.49%
P-glycoprotein substrate	+	0.8402	84.02%
CYP3A4 substrate	+	0.7651	76.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.6244	62.44%
CYP2C9 inhibition	-	0.6596	65.96%
CYP2C19 inhibition	-	0.6324	63.24%
CYP2D6 inhibition	-	0.8683	86.83%
CYP1A2 inhibition	-	0.6869	68.69%
CYP2C8 inhibition	+	0.8428	84.28%
CYP inhibitory promiscuity	-	0.7050	70.50%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Danger	0.4762	47.62%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.7458	74.58%
Skin corrosion	-	0.9119	91.19%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7547	75.47%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6418	64.18%
skin sensitisation	-	0.8270	82.70%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7039	70.39%
Acute Oral Toxicity (c)	III	0.5416	54.16%
Estrogen receptor binding	+	0.7230	72.30%
Androgen receptor binding	+	0.7637	76.37%
Thyroid receptor binding	+	0.6897	68.97%
Glucocorticoid receptor binding	+	0.8064	80.64%
Aromatase binding	+	0.6544	65.44%
PPAR gamma	+	0.8270	82.70%
Honey bee toxicity	-	0.5849	58.49%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9706	97.06%

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	99.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.56%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.04%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.34%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.61%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.99%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.19%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.78%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.33%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.26%	94.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.82%	95.64%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.72%	91.07%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.67%	94.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.01%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.43%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	86.38%	94.73%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.01%	97.33%
CHEMBL5028	O14672	ADAM10	85.99%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.71%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.39%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.33%	94.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.09%	92.88%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.09%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.66%	96.77%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	83.42%	88.84%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.39%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.82%	89.50%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.61%	97.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.07%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.18%	91.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.14%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187343
• LOTUS: LTS0239669
• wikiData: Q104200136