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Mollamide

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 3eafe0d7-8a89-4a21-bf7b-8507ac30a56d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,8S,11S,14S,17S,23S,26R)-8-benzyl-14,23-di(butan-2-yl)-11-(2-methylbut-3-en-2-yloxymethyl)-28-thia-6,9,12,15,21,24,29-heptazatetracyclo[24.2.1.02,6.017,21]nonacos-1(29)-ene-7,10,13,16,22,25-hexone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C3=NC(CS3)C(=O)NC(C(=O)N4CCCC4C(=O)N1)C(C)CC)CC5=CC=CC=C5)COC(C)(C)C=C
SMILES (Isomeric) CCC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C3=N[C@@H](CS3)C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)C(C)CC)CC5=CC=CC=C5)COC(C)(C)C=C
InChI InChI=1S/C42H61N7O7S/c1-8-25(4)33-38(53)44-29(23-56-42(6,7)10-3)35(50)43-28(22-27-16-12-11-13-17-27)40(54)49-21-15-19-32(49)39-45-30(24-57-39)36(51)47-34(26(5)9-2)41(55)48-20-14-18-31(48)37(52)46-33/h10-13,16-17,25-26,28-34H,3,8-9,14-15,18-24H2,1-2,4-7H3,(H,43,50)(H,44,53)(H,46,52)(H,47,51)/t25?,26?,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChI Key WOJHPNQVQSSJML-IMAQOIQDSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C42H61N7O7S
Molecular Weight 808.00 g/mol
Exact Mass 807.43531848 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Mollamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8988 89.88%
Caco-2 - 0.8466 84.66%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4917 49.17%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9942 99.42%
P-glycoprotein inhibitior + 0.7763 77.63%
P-glycoprotein substrate + 0.7294 72.94%
CYP3A4 substrate + 0.7039 70.39%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8211 82.11%
CYP3A4 inhibition + 0.6707 67.07%
CYP2C9 inhibition - 0.7480 74.80%
CYP2C19 inhibition - 0.6832 68.32%
CYP2D6 inhibition - 0.8638 86.38%
CYP1A2 inhibition - 0.8214 82.14%
CYP2C8 inhibition + 0.6186 61.86%
CYP inhibitory promiscuity - 0.8390 83.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5972 59.72%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.7527 75.27%
Skin corrosion - 0.9087 90.87%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6469 64.69%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5363 53.63%
skin sensitisation - 0.8233 82.33%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7491 74.91%
Acute Oral Toxicity (c) III 0.6144 61.44%
Estrogen receptor binding + 0.8331 83.31%
Androgen receptor binding + 0.7017 70.17%
Thyroid receptor binding + 0.5937 59.37%
Glucocorticoid receptor binding + 0.6609 66.09%
Aromatase binding + 0.6250 62.50%
PPAR gamma + 0.7731 77.31%
Honey bee toxicity - 0.7112 71.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9947 99.47%

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
CHEMBL2581 P07339 Cathepsin D 99.66% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.06% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.20% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 95.97% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.06% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.68% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.07% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.57% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 93.51% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.49% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 93.04% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.49% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.69% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.61% 94.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.84% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.17% 97.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.10% 99.18%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.71% 94.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.13% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.34% 91.11%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 83.33% 91.43%
CHEMBL3202 P48147 Prolyl endopeptidase 82.04% 90.65%
CHEMBL4447 Q9Y337 Kallikrein 5 81.68% 87.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.54% 99.23%

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 15484996
LOTUS LTS0074529
wikiData Q105309535