N-[(Z,2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24S,32R)-36-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-enyl]formamide

Details

• Internal ID: b951d2ea-a48d-4441-aae9-aade4010d35a
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: N-[(Z,2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24S,32R)-36-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-enyl]formamide
• SMILES (Canonical): CC(CCCCCCCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CNC=O)O)O)O)O)O)O)O)O)O)O)O)O)CC(=CC(=O)N1C(C(=CC1=O)OC)CC2=CC=CC=C2)C
• SMILES (Isomeric): C[C@H](CCCCCCC[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](CNC=O)O)O)O)O)O)O)O)O)O)O)O)O)C/C(=C\C(=O)N1[C@H](C(=CC1=O)OC)CC2=CC=CC=C2)/C
• InChI: InChI=1S/C51H86N2O16/c1-33(16-34(2)17-50(67)53-48(49(69-3)30-51(53)68)18-35-13-9-7-10-14-35)12-8-5-4-6-11-15-36(55)19-37(56)20-38(57)21-39(58)22-40(59)23-41(60)24-42(61)25-43(62)26-44(63)27-45(64)28-46(65)29-47(66)31-52-32-54/h7,9-10,13-14,17,30,32-33,36-48,55-66H,4-6,8,11-12,15-16,18-29,31H2,1-3H3,(H,52,54)/b34-17-/t33-,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+/m1/s1
• InChI Key: MHPAWKVOZSWSIY-KWPLYYEASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₆N₂O₁₆
• Molecular Weight: 983.20 g/mol
• Exact Mass: 982.59773466 g/mol
• Topological Polar Surface Area (TPSA): 319.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 16
• H-Bond Donor: 13
• Rotatable Bonds: 39

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7275	72.75%
Caco-2	-	0.8549	85.49%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7871	78.71%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8714	87.14%
OATP1B3 inhibitior	+	0.9102	91.02%
MATE1 inhibitior	-	0.7454	74.54%
OCT2 inhibitior	-	0.8608	86.08%
BSEP inhibitior	+	0.9886	98.86%
P-glycoprotein inhibitior	+	0.7332	73.32%
P-glycoprotein substrate	+	0.8383	83.83%
CYP3A4 substrate	+	0.6916	69.16%
CYP2C9 substrate	+	0.6056	60.56%
CYP2D6 substrate	-	0.8670	86.70%
CYP3A4 inhibition	-	0.9187	91.87%
CYP2C9 inhibition	-	0.8839	88.39%
CYP2C19 inhibition	-	0.8652	86.52%
CYP2D6 inhibition	-	0.8862	88.62%
CYP1A2 inhibition	-	0.8699	86.99%
CYP2C8 inhibition	+	0.4766	47.66%
CYP inhibitory promiscuity	-	0.9521	95.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6427	64.27%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9044	90.44%
Skin irritation	-	0.7761	77.61%
Skin corrosion	-	0.9309	93.09%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7609	76.09%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8868	88.68%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.5965	59.65%
Acute Oral Toxicity (c)	III	0.6090	60.90%
Estrogen receptor binding	+	0.8024	80.24%
Androgen receptor binding	+	0.7576	75.76%
Thyroid receptor binding	+	0.5397	53.97%
Glucocorticoid receptor binding	+	0.6761	67.61%
Aromatase binding	+	0.5743	57.43%
PPAR gamma	+	0.7343	73.43%
Honey bee toxicity	-	0.8447	84.47%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8270	82.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.08%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.92%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.48%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.86%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.28%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.66%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	88.64%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.42%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.29%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.93%	96.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.66%	89.44%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163186964
• LOTUS: LTS0249016
• wikiData: Q105163922