methyl N-[6-[[4-formyl-23-hydroxy-17-[5-hydroxy-4-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate

Details

• Internal ID: f5aabb5f-5280-4f3f-9b76-b9b5c95d9907
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: methyl N-[6-[[4-formyl-23-hydroxy-17-[5-hydroxy-4-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate
• SMILES (Canonical): CC1CC(C(C2C1C3(C(C=C2)C(=CCC(C(=CC4C=C(C(CC45C(=O)C(=C3O)C(=O)O5)C)C=O)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)[N+](=O)[O-])C)C)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC)O)O)C
• SMILES (Isomeric): CC1CC(C(C2C1C3(C(C=C2)C(=CCC(C(=CC4C=C(C(CC45C(=O)C(=C3O)C(=O)O5)C)C=O)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)[N+](=O)[O-])C)C)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC)O)O)C
• InChI: InChI=1S/C61H88N2O21/c1-27-14-17-42(80-47-25-59(10,63(72)73)54(35(9)79-47)62-58(71)75-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)84-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)82-46-23-43(50(67)32(6)76-46)81-44-22-41(66)53(34(8)78-44)83-45-21-40(65)52(74-12)33(7)77-45/h14-16,19-20,26,29-35,37-47,49-54,65-68H,17-18,21-25H2,1-13H3,(H,62,71)
• InChI Key: FKPHBCYNXIGWLW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₈N₂O₂₁
• Molecular Weight: 1185.30 g/mol
• Exact Mass: 1184.58795782 g/mol
• Topological Polar Surface Area (TPSA): 309.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.78
• H-Bond Acceptor: 21
• H-Bond Donor: 5
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9574	95.74%
Caco-2	-	0.8611	86.11%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.3471	34.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8013	80.13%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9782	97.82%
P-glycoprotein inhibitior	+	0.7453	74.53%
P-glycoprotein substrate	+	0.8269	82.69%
CYP3A4 substrate	+	0.7603	76.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8659	86.59%
CYP3A4 inhibition	-	0.6499	64.99%
CYP2C9 inhibition	-	0.6751	67.51%
CYP2C19 inhibition	-	0.6248	62.48%
CYP2D6 inhibition	-	0.8701	87.01%
CYP1A2 inhibition	-	0.6858	68.58%
CYP2C8 inhibition	+	0.8025	80.25%
CYP inhibitory promiscuity	-	0.7051	70.51%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Danger	0.4440	44.40%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7509	75.09%
Skin corrosion	-	0.9160	91.60%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7357	73.57%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6918	69.18%
skin sensitisation	-	0.8284	82.84%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4921	49.21%
Acute Oral Toxicity (c)	III	0.5334	53.34%
Estrogen receptor binding	+	0.7584	75.84%
Androgen receptor binding	+	0.7583	75.83%
Thyroid receptor binding	+	0.6811	68.11%
Glucocorticoid receptor binding	+	0.7981	79.81%
Aromatase binding	+	0.6434	64.34%
PPAR gamma	+	0.8247	82.47%
Honey bee toxicity	-	0.5870	58.70%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9721	97.21%

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	99.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	94.46%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.72%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.14%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.08%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.11%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.30%	95.64%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.94%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.19%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.03%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.31%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	85.00%	91.19%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.75%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.03%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.95%	97.33%
CHEMBL1871	P10275	Androgen Receptor	83.76%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.11%	85.14%
CHEMBL4208	P20618	Proteasome component C5	82.83%	90.00%
CHEMBL5028	O14672	ADAM10	82.53%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163194712
• LOTUS: LTS0152268
• wikiData: Q103819084