Hymenamide C

Details

• Internal ID: 9d5a2c11-8a17-458a-bd36-a751680bebd8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 3-[(21S)-6-benzyl-15-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]propanoic acid
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)NC(C(=O)N1)CCC(=O)O)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65
• SMILES (Isomeric): CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)N[C@H](C(=O)N1)CCC(=O)O)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65
• InChI: InChI=1S/C43H54N8O9/c1-25(2)20-31-40(57)49-33(22-27-23-44-29-13-7-6-12-28(27)29)43(60)51-19-9-15-35(51)42(59)48-32(21-26-10-4-3-5-11-26)38(55)45-24-36(52)50-18-8-14-34(50)41(58)46-30(39(56)47-31)16-17-37(53)54/h3-7,10-13,23,25,30-35,44H,8-9,14-22,24H2,1-2H3,(H,45,55)(H,46,58)(H,47,56)(H,48,59)(H,49,57)(H,53,54)/t30-,31?,32?,33?,34?,35?/m0/s1
• InChI Key: HJAYZHHYHVLIHY-SBKNZQNDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₄N₈O₉
• Molecular Weight: 826.90 g/mol
• Exact Mass: 826.40137533 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8428	84.28%
Caco-2	-	0.8836	88.36%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6724	67.24%
OATP2B1 inhibitior	+	0.5528	55.28%
OATP1B1 inhibitior	+	0.8859	88.59%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9347	93.47%
P-glycoprotein inhibitior	+	0.7688	76.88%
P-glycoprotein substrate	+	0.8347	83.47%
CYP3A4 substrate	+	0.7109	71.09%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8447	84.47%
CYP3A4 inhibition	-	0.8520	85.20%
CYP2C9 inhibition	-	0.7006	70.06%
CYP2C19 inhibition	-	0.7245	72.45%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9381	93.81%
CYP2C8 inhibition	+	0.5203	52.03%
CYP inhibitory promiscuity	-	0.8039	80.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6615	66.15%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.9217	92.17%
Skin irritation	-	0.7952	79.52%
Skin corrosion	-	0.9455	94.55%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4063	40.63%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	-	0.9103	91.03%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8922	89.22%
Acute Oral Toxicity (c)	III	0.6678	66.78%
Estrogen receptor binding	+	0.8161	81.61%
Androgen receptor binding	+	0.5657	56.57%
Thyroid receptor binding	+	0.5862	58.62%
Glucocorticoid receptor binding	+	0.5882	58.82%
Aromatase binding	+	0.6094	60.94%
PPAR gamma	+	0.7635	76.35%
Honey bee toxicity	-	0.7978	79.78%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9135	91.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.33%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.72%	91.11%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.78%	96.31%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.20%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.68%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.28%	95.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	94.01%	90.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.38%	88.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.55%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	90.44%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.01%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	89.71%	90.17%
CHEMBL4071	P08311	Cathepsin G	89.09%	94.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.50%	82.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.70%	93.03%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.53%	92.12%
CHEMBL1902	P62942	FK506-binding protein 1A	87.50%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.25%	89.00%
CHEMBL3202	P48147	Prolyl endopeptidase	86.56%	90.65%
CHEMBL3524	P56524	Histone deacetylase 4	86.24%	92.97%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.13%	99.23%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	85.63%	92.67%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	85.32%	85.83%
CHEMBL228	P31645	Serotonin transporter	84.89%	95.51%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.30%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.15%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.84%	99.18%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.45%	96.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.17%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145740401
• LOTUS: LTS0164659
• wikiData: Q105029133