[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-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: 3ce78ba5-7f57-4ea1-ba89-a32eef6750d2
• 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-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
• InChI: InChI=1S/C70H100N2O24/c1-32-15-21-50(91-57-31-68(12,72(82)83)63(41(10)89-57)71-67(81)84-14)33(2)26-46-48(76)27-43(17-16-36(5)73)30-70(46)65(79)58(66(80)96-70)64(78)69(13)45(32)19-18-44-59(69)34(3)25-35(4)60(44)95-56-29-52(62(40(9)88-56)90-42(11)74)93-53-24-22-51(38(7)86-53)92-55-28-49(77)61(39(8)87-55)94-54-23-20-47(75)37(6)85-54/h15-19,26-27,34-35,37-41,44-57,59-63,75-78H,20-25,28-31H2,1-14H3,(H,71,81)
• InChI Key: OJRMUZHPTUTYNC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₀H₁₀₀N₂O₂₄
• Molecular Weight: 1353.50 g/mol
• Exact Mass: 1352.66660206 g/mol
• Topological Polar Surface Area (TPSA): 344.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 7.31
• H-Bond Acceptor: 24
• H-Bond Donor: 5
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9292	92.92%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.3970	39.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7984	79.84%
OATP1B3 inhibitior	+	0.9337	93.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7822	78.22%
BSEP inhibitior	+	0.9757	97.57%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.8398	83.98%
CYP3A4 substrate	+	0.7657	76.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.5863	58.63%
CYP2C9 inhibition	-	0.6402	64.02%
CYP2C19 inhibition	-	0.6115	61.15%
CYP2D6 inhibition	-	0.8649	86.49%
CYP1A2 inhibition	-	0.6850	68.50%
CYP2C8 inhibition	+	0.8518	85.18%
CYP inhibitory promiscuity	-	0.6067	60.67%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Danger	0.4771	47.71%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7464	74.64%
Skin corrosion	-	0.9123	91.23%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7457	74.57%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6793	67.93%
skin sensitisation	-	0.8282	82.82%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7554	75.54%
Acute Oral Toxicity (c)	III	0.5380	53.80%
Estrogen receptor binding	+	0.6822	68.22%
Androgen receptor binding	+	0.7669	76.69%
Thyroid receptor binding	+	0.6924	69.24%
Glucocorticoid receptor binding	+	0.8161	81.61%
Aromatase binding	+	0.6950	69.50%
PPAR gamma	+	0.8203	82.03%
Honey bee toxicity	-	0.5849	58.49%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9675	96.75%

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	99.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.92%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.77%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.62%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.93%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.81%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.92%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.03%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.89%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.70%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	89.63%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.26%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.94%	94.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.67%	91.19%
CHEMBL5028	O14672	ADAM10	87.46%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.89%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.43%	93.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.14%	95.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.83%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.44%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.72%	94.08%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.39%	97.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.34%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.87%	96.77%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.53%	97.53%
CHEMBL2820	P03951	Coagulation factor XI	80.39%	95.29%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.11%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163189530
• LOTUS: LTS0022182
• wikiData: Q104193430