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Alveolaride B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID aff2ba52-c63f-4190-81bf-ed84924db7e4
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-dodec-10-en-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)
SMILES (Isomeric)
InChI InChI=1S/C43H68N6O12/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/h4-5,11,13-14,17-18,27-28,30-34,38-39,50-52,56H,6-10,12,15-16,19-26H2,1-3H3,(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 NQNVWZMSYFKNLT-MIGBVBJUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68N6O12
Molecular Weight 861.00 g/mol
Exact Mass 860.48952163 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.59
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Alveolaride B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5751 57.51%
Caco-2 - 0.8724 87.24%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5823 58.23%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.8030 80.30%
OATP1B3 inhibitior + 0.9153 91.53%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.8561 85.61%
BSEP inhibitior + 0.7749 77.49%
P-glycoprotein inhibitior + 0.7342 73.42%
P-glycoprotein substrate + 0.7809 78.09%
CYP3A4 substrate + 0.6869 68.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8511 85.11%
CYP3A4 inhibition - 0.5425 54.25%
CYP2C9 inhibition - 0.9323 93.23%
CYP2C19 inhibition - 0.9099 90.99%
CYP2D6 inhibition - 0.9202 92.02%
CYP1A2 inhibition - 0.9228 92.28%
CYP2C8 inhibition + 0.6670 66.70%
CYP inhibitory promiscuity - 0.9819 98.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6182 61.82%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9086 90.86%
Skin irritation - 0.7749 77.49%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4305 43.05%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5163 51.63%
skin sensitisation - 0.8704 87.04%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.7002 70.02%
Acute Oral Toxicity (c) III 0.6777 67.77%
Estrogen receptor binding + 0.8117 81.17%
Androgen receptor binding + 0.6890 68.90%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5875 58.75%
Aromatase binding + 0.5872 58.72%
PPAR gamma + 0.7450 74.50%
Honey bee toxicity - 0.8078 80.78%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5004 50.04%
Fish aquatic toxicity + 0.6916 69.16%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4040 P28482 MAP kinase ERK2 99.53% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.32% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.18% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.44% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.79% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.29% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.24% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.93% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.93% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.74% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 94.14% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.09% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 89.69% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 89.06% 98.03%
CHEMBL220 P22303 Acetylcholinesterase 87.49% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.94% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.85% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.47% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.60% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.80% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.74% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.62% 97.64%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.22% 97.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.67% 94.66%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.93% 92.32%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.49% 91.81%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.34% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139589872
LOTUS LTS0114581
wikiData Q105183984