Croissamide

Details

• Internal ID: 92ea86f7-ab3c-4af5-9875-dae4861b2aa8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (1S,7S,10S,16S,19S,28S,34S,37S,40S,43S)-43-benzyl-19,22-dimethyl-37-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-10,40-bis(2-methylpropyl)-3,9,12,18,21,24,30,36,39,42,45-undecazahexacyclo[43.3.0.03,7.012,16.024,28.030,34]octatetracontane-2,8,11,17,20,23,29,35,38,41,44-undecone
• SMILES (Canonical): CC1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)N6CCCC6C(=O)N1)CC(C)C)CC7=CC=CC=C7)CC(C)C)CC8=CN(C9=CC=CC=C98)C(C)(C)C=C)C
• SMILES (Isomeric): C[C@H]1C(=O)NC(C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N1)CC(C)C)CC7=CC=CC=C7)CC(C)C)CC8=CN(C9=CC=CC=C98)C(C)(C)C=C)C
• InChI: InChI=1S/C68H94N12O11/c1-10-68(8,9)80-39-45(46-23-14-15-24-51(46)80)38-48-59(83)71-47(35-40(2)3)58(82)73-50(37-44-21-12-11-13-22-44)65(89)79-34-20-29-56(79)67(91)77-32-18-27-54(77)62(86)74-49(36-41(4)5)64(88)75-30-16-25-52(75)60(84)69-42(6)57(81)70-43(7)63(87)78-33-19-28-55(78)66(90)76-31-17-26-53(76)61(85)72-48/h10-15,21-24,39-43,47-50,52-56H,1,16-20,25-38H2,2-9H3,(H,69,84)(H,70,81)(H,71,83)(H,72,85)(H,73,82)(H,74,86)/t42-,43?,47-,48-,49-,50-,52-,53-,54-,55-,56-/m0/s1
• InChI Key: LUYWEMJRKVGFQI-AAEPAESSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₉₄N₁₂O₁₁
• Molecular Weight: 1255.50 g/mol
• Exact Mass: 1254.71650186 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 3.36
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

• DTXSID801046560

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9010	90.10%
Caco-2	-	0.8621	86.21%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5373	53.73%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8471	84.71%
OATP1B3 inhibitior	+	0.9293	92.93%
MATE1 inhibitior	-	0.7468	74.68%
OCT2 inhibitior	-	0.8564	85.64%
BSEP inhibitior	+	0.9793	97.93%
P-glycoprotein inhibitior	+	0.7461	74.61%
P-glycoprotein substrate	+	0.8381	83.81%
CYP3A4 substrate	+	0.7088	70.88%
CYP2C9 substrate	-	0.8105	81.05%
CYP2D6 substrate	-	0.8377	83.77%
CYP3A4 inhibition	+	0.8340	83.40%
CYP2C9 inhibition	+	0.5701	57.01%
CYP2C19 inhibition	+	0.5194	51.94%
CYP2D6 inhibition	-	0.8468	84.68%
CYP1A2 inhibition	-	0.8185	81.85%
CYP2C8 inhibition	+	0.6337	63.37%
CYP inhibitory promiscuity	-	0.5128	51.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6013	60.13%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.7828	78.28%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7011	70.11%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5961	59.61%
skin sensitisation	-	0.8784	87.84%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7491	74.91%
Acute Oral Toxicity (c)	III	0.6678	66.78%
Estrogen receptor binding	+	0.6962	69.62%
Androgen receptor binding	+	0.7514	75.14%
Thyroid receptor binding	+	0.6855	68.55%
Glucocorticoid receptor binding	+	0.7656	76.56%
Aromatase binding	+	0.7120	71.20%
PPAR gamma	+	0.7730	77.30%
Honey bee toxicity	-	0.7680	76.80%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9909	99.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	98.24%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.17%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.02%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.68%	90.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.65%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.54%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	94.59%	97.05%
CHEMBL228	P31645	Serotonin transporter	94.10%	95.51%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.59%	96.31%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.44%	90.93%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	90.74%	91.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.06%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.20%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	88.03%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.78%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.41%	93.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.18%	82.38%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.82%	96.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.22%	94.45%
CHEMBL3202	P48147	Prolyl endopeptidase	84.31%	90.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.45%	99.23%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.11%	98.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.57%	96.47%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	82.10%	90.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.72%	97.33%
CHEMBL3401	O75469	Pregnane X receptor	80.76%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.52%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591276
• LOTUS: LTS0030939
• wikiData: Q104203135