Hymenamide K

Details

• Internal ID: b4da66b3-60ea-4cd6-b26c-384319ec0f92
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[(3R,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid
• InChI: InChI=1S/C52H66N10O11/c1-29(2)44-52(73)62-23-11-17-42(62)51(72)60-39(25-32-18-20-34(63)21-19-32)48(69)59-41(27-43(64)65)50(71)57-38(24-31-12-5-4-6-13-31)47(68)58-40(26-33-28-54-36-15-8-7-14-35(33)36)49(70)56-37(16-9-10-22-53)46(67)55-30(3)45(66)61-44/h4-8,12-15,18-21,28-30,37-42,44,54,63H,9-11,16-17,22-27,53H2,1-3H3,(H,55,67)(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,72)(H,61,66)(H,64,65)/t30-,37-,38-,39-,40-,41-,42-,44+/m0/s1
• InChI Key: APOLYTJSSKGYDB-AEIBXQPUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₆₆N₁₀O₁₁
• Molecular Weight: 1007.10 g/mol
• Exact Mass: 1006.49125296 g/mol
• Topological Polar Surface Area (TPSA): 323.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.58
• H-Bond Acceptor: 11
• H-Bond Donor: 11
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6769	67.69%
Caco-2	-	0.8838	88.38%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5162	51.62%
OATP2B1 inhibitior	-	0.5708	57.08%
OATP1B1 inhibitior	+	0.8583	85.83%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9605	96.05%
P-glycoprotein inhibitior	+	0.7523	75.23%
P-glycoprotein substrate	+	0.8839	88.39%
CYP3A4 substrate	+	0.7174	71.74%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.7624	76.24%
CYP3A4 inhibition	-	0.8584	85.84%
CYP2C9 inhibition	-	0.8610	86.10%
CYP2C19 inhibition	-	0.8270	82.70%
CYP2D6 inhibition	-	0.9205	92.05%
CYP1A2 inhibition	-	0.9037	90.37%
CYP2C8 inhibition	+	0.6396	63.96%
CYP inhibitory promiscuity	-	0.5959	59.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6021	60.21%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9077	90.77%
Skin irritation	-	0.8016	80.16%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6870	68.70%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8965	89.65%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7791	77.91%
Acute Oral Toxicity (c)	III	0.6013	60.13%
Estrogen receptor binding	+	0.8092	80.92%
Androgen receptor binding	+	0.6052	60.52%
Thyroid receptor binding	+	0.5982	59.82%
Glucocorticoid receptor binding	+	0.5738	57.38%
Aromatase binding	+	0.6010	60.10%
PPAR gamma	+	0.7764	77.64%
Honey bee toxicity	-	0.8008	80.08%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4122	41.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.18%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.42%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.15%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.49%	90.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.49%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.31%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.94%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.55%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.38%	91.71%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	93.26%	90.71%
CHEMBL1293287	P14735	Insulin-degrading enzyme	92.29%	88.10%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.16%	82.38%
CHEMBL5805	Q9NR97	Toll-like receptor 8	92.09%	96.25%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.62%	88.56%
CHEMBL1902	P62942	FK506-binding protein 1A	89.88%	97.05%
CHEMBL217	P14416	Dopamine D2 receptor	88.89%	95.62%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.29%	99.18%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.71%	95.56%
CHEMBL1949	P62937	Cyclophilin A	83.49%	98.57%
CHEMBL1808	P12821	Angiotensin-converting enzyme	82.74%	93.39%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.93%	99.15%
CHEMBL4581	P52732	Kinesin-like protein 1	81.05%	93.18%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.88%	95.50%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.69%	90.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.66%	96.47%
CHEMBL2535	P11166	Glucose transporter	80.52%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.35%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146001392
• LOTUS: LTS0088072
• wikiData: Q104916449