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Penicimutanin 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 e482c0fc-1ef0-4660-8bdf-d474586841c0
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (E)-N-[(1S,2'S,3R,3'S,5S,7R)-2'-[(1S,4S,7S,9R)-4-benzyl-9-(2-methylbut-3-en-2-yl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-16-yl]-6-hydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodec-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H66N4O8/c1-8-10-11-13-18-30(3)25-31(4)23-24-39(57)52-36-28-51(42-40(61-42)50(60,27-32(5)56)41-43(51)62-41)63-46(36)55-37-22-17-16-21-34(37)49(48(6,7)9-2)29-38-44(58)53-35(45(59)54(38)47(49)55)26-33-19-14-12-15-20-33/h9,12,14-17,19-24,30-31,35-36,38,40-43,46-47,60H,2,8,10-11,13,18,25-29H2,1,3-7H3,(H,52,57)(H,53,58)/b24-23+/t30?,31?,35-,36-,38-,40-,41+,42+,43-,46-,47+,49+,50?,51?/m0/s1
InChI Key WOFBYLSHIWTMTR-VRXBXZFBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H66N4O8
Molecular Weight 863.10 g/mol
Exact Mass 862.48806508 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Penicimutanin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 - 0.8574 85.74%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4373 43.73%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8203 82.03%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9046 90.46%
OCT2 inhibitior - 0.7030 70.30%
BSEP inhibitior + 0.9719 97.19%
P-glycoprotein inhibitior + 0.7695 76.95%
P-glycoprotein substrate + 0.8394 83.94%
CYP3A4 substrate + 0.7394 73.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.6786 67.86%
CYP2C9 inhibition - 0.7078 70.78%
CYP2C19 inhibition - 0.6650 66.50%
CYP2D6 inhibition - 0.8144 81.44%
CYP1A2 inhibition - 0.8170 81.70%
CYP2C8 inhibition + 0.7861 78.61%
CYP inhibitory promiscuity - 0.7745 77.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6002 60.02%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.7694 76.94%
Skin corrosion - 0.9125 91.25%
Ames mutagenesis - 0.5337 53.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7516 75.16%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5657 56.57%
skin sensitisation - 0.8445 84.45%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5133 51.33%
Acute Oral Toxicity (c) III 0.5868 58.68%
Estrogen receptor binding + 0.8293 82.93%
Androgen receptor binding + 0.7671 76.71%
Thyroid receptor binding + 0.6503 65.03%
Glucocorticoid receptor binding + 0.7505 75.05%
Aromatase binding + 0.5700 57.00%
PPAR gamma + 0.7993 79.93%
Honey bee toxicity - 0.7144 71.44%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9914 99.14%

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 99.59% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.87% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.92% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.03% 99.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.78% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.24% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 91.97% 92.97%
CHEMBL3401 O75469 Pregnane X receptor 91.53% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.64% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.51% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.73% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.61% 93.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.55% 94.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.27% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.60% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 88.01% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.81% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.76% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.52% 90.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.23% 97.29%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 85.22% 82.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.83% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.08% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.68% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.62% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.38% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.56% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.94% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.59% 91.19%

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 139585744
LOTUS LTS0254497
wikiData Q77490691