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Verrucamide A

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 0c82262d-bbaf-4a05-b887-4cf3ee035a5e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6,42-di(butan-2-yl)-18,24-bis(1-hydroxyethyl)-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C68H114N14O18/c1-22-38(11)53-68(100)79(18)46(33-84)63(95)80(19)54(39(12)23-2)60(92)71-44(32-83)58(90)74-51(36(7)8)65(97)78(17)45(29-43-27-25-24-26-28-43)59(91)70-31-47(87)72-49(34(3)4)66(98)81(20)55(41(14)85)62(94)76-52(37(9)10)67(99)82(21)56(42(15)86)61(93)75-50(35(5)6)64(96)77(16)40(13)57(89)69-30-48(88)73-53/h24-28,34-42,44-46,49-56,83-86H,22-23,29-33H2,1-21H3,(H,69,89)(H,70,91)(H,71,92)(H,72,87)(H,73,88)(H,74,90)(H,75,93)(H,76,94)/t38?,39?,40-,41?,42?,44+,45-,46+,49+,50+,51+,52+,53+,54+,55+,56+/m1/s1
InChI Key BUPUBRBSFXCQCS-YKZDBECRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C68H114N14O18
Molecular Weight 1415.70 g/mol
Exact Mass 1414.84355284 g/mol
Topological Polar Surface Area (TPSA) 436.00 Ų
XlogP 3.70
Atomic LogP (AlogP) -3.17
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Verrucamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7387 73.87%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5128 51.28%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8323 83.23%
OATP1B3 inhibitior + 0.8236 82.36%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9831 98.31%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8245 82.45%
CYP3A4 substrate + 0.6722 67.22%
CYP2C9 substrate - 0.6012 60.12%
CYP2D6 substrate - 0.8171 81.71%
CYP3A4 inhibition - 0.5968 59.68%
CYP2C9 inhibition - 0.8824 88.24%
CYP2C19 inhibition - 0.8614 86.14%
CYP2D6 inhibition - 0.9066 90.66%
CYP1A2 inhibition - 0.9289 92.89%
CYP2C8 inhibition + 0.5757 57.57%
CYP inhibitory promiscuity - 0.9905 99.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.6272 62.72%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7699 76.99%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.7037 70.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7155 71.55%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5713 57.13%
skin sensitisation - 0.8710 87.10%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8176 81.76%
Acute Oral Toxicity (c) III 0.6978 69.78%
Estrogen receptor binding + 0.7025 70.25%
Androgen receptor binding + 0.7300 73.00%
Thyroid receptor binding + 0.6602 66.02%
Glucocorticoid receptor binding + 0.7332 73.32%
Aromatase binding + 0.6613 66.13%
PPAR gamma + 0.8069 80.69%
Honey bee toxicity - 0.7961 79.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.6089 60.89%

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 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.54% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.21% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.10% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.17% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.80% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.44% 85.14%
CHEMBL4071 P08311 Cathepsin G 89.83% 94.64%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.59% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.72% 90.08%
CHEMBL1949 P62937 Cyclophilin A 87.79% 98.57%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.48% 91.11%
CHEMBL4208 P20618 Proteasome component C5 87.30% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 86.19% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.97% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.87% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 85.81% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.97% 97.14%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.88% 95.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.86% 92.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.89% 95.89%
CHEMBL2443 P49862 Kallikrein 7 81.26% 94.00%
CHEMBL3524 P56524 Histone deacetylase 4 80.67% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.28% 82.38%
CHEMBL255 P29275 Adenosine A2b receptor 80.12% 98.59%

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 139587009
LOTUS LTS0006028
wikiData Q104946237