Alveolaride A

Details

• Internal ID: 7fb899fb-1554-443e-9967-fcdf4be9dcb0
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[(4S,7S,10S,13R)-10-[3-(3,6-dihydroxyhexan-2-ylamino)-3-oxopropyl]-17-dodecan-2-yl-16-hydroxy-13-(hydroxymethyl)-2,6,9,12,15-pentaoxo-4-phenyl-1-oxa-5,8,11,14-tetrazacycloheptadec-7-yl]propanamide
• SMILES (Canonical): CCCCCCCCCCC(C)C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O1)C2=CC=CC=C2)CCC(=O)N)CCC(=O)NC(C)C(CCCO)O)CO)O
• SMILES (Isomeric): CCCCCCCCCCC(C)C1C(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O1)C2=CC=CC=C2)CCC(=O)N)CCC(=O)NC(C)C(CCCO)O)CO)O
• InChI: InChI=1S/C43H70N6O12/c1-4-5-6-7-8-9-10-12-16-27(2)39-38(56)43(60)49-33(26-51)42(59)47-31(21-23-36(54)45-28(3)34(52)19-15-24-50)40(57)46-30(20-22-35(44)53)41(58)48-32(25-37(55)61-39)29-17-13-11-14-18-29/h11,13-14,17-18,27-28,30-34,38-39,50-52,56H,4-10,12,15-16,19-26H2,1-3H3,(H2,44,53)(H,45,54)(H,46,57)(H,47,59)(H,48,58)(H,49,60)/t27?,28?,30-,31-,32-,33+,34?,38?,39?/m0/s1
• InChI Key: TWPIBNJUDNTFRG-MIGBVBJUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀N₆O₁₂
• Molecular Weight: 863.00 g/mol
• Exact Mass: 862.50517169 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 0.82
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6296	62.96%
Caco-2	-	0.8701	87.01%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5474	54.74%
OATP2B1 inhibitior	-	0.5782	57.82%
OATP1B1 inhibitior	+	0.8361	83.61%
OATP1B3 inhibitior	+	0.9090	90.90%
MATE1 inhibitior	-	0.8612	86.12%
OCT2 inhibitior	-	0.8561	85.61%
BSEP inhibitior	+	0.8330	83.30%
P-glycoprotein inhibitior	+	0.7339	73.39%
P-glycoprotein substrate	+	0.8049	80.49%
CYP3A4 substrate	+	0.6721	67.21%
CYP2C9 substrate	+	0.5715	57.15%
CYP2D6 substrate	-	0.8386	83.86%
CYP3A4 inhibition	-	0.5592	55.92%
CYP2C9 inhibition	-	0.9289	92.89%
CYP2C19 inhibition	-	0.9015	90.15%
CYP2D6 inhibition	-	0.9097	90.97%
CYP1A2 inhibition	-	0.9018	90.18%
CYP2C8 inhibition	+	0.6210	62.10%
CYP inhibitory promiscuity	-	0.9774	97.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6447	64.47%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9065	90.65%
Skin irritation	-	0.7916	79.16%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4208	42.08%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5087	50.87%
skin sensitisation	-	0.8750	87.50%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.8137	81.37%
Acute Oral Toxicity (c)	III	0.6987	69.87%
Estrogen receptor binding	+	0.8135	81.35%
Androgen receptor binding	+	0.6771	67.71%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6053	60.53%
Aromatase binding	+	0.5791	57.91%
PPAR gamma	+	0.7394	73.94%
Honey bee toxicity	-	0.8423	84.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5076	50.76%
Fish aquatic toxicity	-	0.3885	38.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.86%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.47%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.00%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.67%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.33%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.74%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.86%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	94.67%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.04%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.97%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	93.91%	89.63%
CHEMBL299	P17252	Protein kinase C alpha	93.36%	98.03%
CHEMBL3401	O75469	Pregnane X receptor	93.28%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.76%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.52%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.02%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.77%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.39%	99.23%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.24%	91.81%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.57%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.67%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.92%	95.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.88%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.54%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.74%	97.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.39%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.33%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.07%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589871
• LOTUS: LTS0201541
• wikiData: Q105265979