Alveolaride C

Details

• Internal ID: 392ddb53-037f-430e-9fde-217bec6afc29
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[(4S,7S,10S,13R)-17-dodecan-2-yl-16-hydroxy-13-(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-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)CC3=CNC4=CC=CC=C43)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)CC3=CNC4=CC=CC=C43)CO)O
• InChI: InChI=1S/C43H60N6O9/c1-3-4-5-6-7-8-9-11-16-27(2)39-38(53)43(57)49-35(26-50)42(56)48-34(23-29-25-45-31-20-15-14-19-30(29)31)41(55)46-32(21-22-36(44)51)40(54)47-33(24-37(52)58-39)28-17-12-10-13-18-28/h10,12-15,17-20,25,27,32-35,38-39,45,50,53H,3-9,11,16,21-24,26H2,1-2H3,(H2,44,51)(H,46,55)(H,47,54)(H,48,56)(H,49,57)/t27?,32-,33-,34-,35+,38?,39?/m0/s1
• InChI Key: QUYAZHHOUVIPLI-VOLQTGMNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₀N₆O₉
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.44217751 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9158	91.58%
Caco-2	-	0.8899	88.99%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.4369	43.69%
OATP2B1 inhibitior	+	0.5537	55.37%
OATP1B1 inhibitior	+	0.8603	86.03%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.7290	72.90%
OCT2 inhibitior	-	0.7349	73.49%
BSEP inhibitior	+	0.9431	94.31%
P-glycoprotein inhibitior	+	0.7550	75.50%
P-glycoprotein substrate	+	0.7785	77.85%
CYP3A4 substrate	+	0.6875	68.75%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8234	82.34%
CYP3A4 inhibition	-	0.6836	68.36%
CYP2C9 inhibition	-	0.8936	89.36%
CYP2C19 inhibition	-	0.8311	83.11%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.8447	84.47%
CYP2C8 inhibition	+	0.5837	58.37%
CYP inhibitory promiscuity	-	0.7841	78.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6148	61.48%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9175	91.75%
Skin irritation	-	0.7847	78.47%
Skin corrosion	-	0.9376	93.76%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4531	45.31%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8767	87.67%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5632	56.32%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	+	0.8145	81.45%
Androgen receptor binding	+	0.6976	69.76%
Thyroid receptor binding	+	0.5439	54.39%
Glucocorticoid receptor binding	+	0.6332	63.32%
Aromatase binding	+	0.5761	57.61%
PPAR gamma	+	0.7545	75.45%
Honey bee toxicity	-	0.8348	83.48%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5811	58.11%
Fish aquatic toxicity	+	0.8894	88.94%

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	99.90%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.62%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	98.44%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.50%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	96.92%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	96.15%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.70%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.54%	97.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.20%	91.81%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.33%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.04%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.67%	97.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.65%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.13%	89.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.19%	88.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.02%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.63%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.68%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.61%	97.29%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.52%	92.32%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.32%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.78%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.72%	83.10%
CHEMBL3401	O75469	Pregnane X receptor	84.68%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.58%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.09%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.15%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.92%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.92%	94.62%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.57%	83.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.42%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.19%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589873
• LOTUS: LTS0035883
• wikiData: Q105228488