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Penicimutanin 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 69b0448e-b8fe-4965-949a-75882b0e0ddf
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (E)-N-[(1S,2'S,3R,3'S,5S,7R)-6-hydroxy-2'-[(1S,4S,7S,9R)-4-[(4-hydroxyphenyl)methyl]-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-(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/C51H66N4O9/c1-8-10-11-12-15-29(3)24-30(4)18-23-39(58)52-36-27-51(42-40(62-42)50(61,26-31(5)56)41-43(51)63-41)64-46(36)55-37-17-14-13-16-34(37)49(48(6,7)9-2)28-38-44(59)53-35(45(60)54(38)47(49)55)25-32-19-21-33(57)22-20-32/h9,13-14,16-23,29-30,35-36,38,40-43,46-47,57,61H,2,8,10-12,15,24-28H2,1,3-7H3,(H,52,58)(H,53,59)/b23-18+/t29?,30?,35-,36-,38-,40-,41+,42+,43-,46-,47+,49+,50?,51?/m0/s1
InChI Key MFGZWUGOBKKTPB-XJKNTLRSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H66N4O9
Molecular Weight 879.10 g/mol
Exact Mass 878.48297970 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 5.75
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Penicimutanin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9855 98.55%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.4578 45.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8136 81.36%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.8846 88.46%
OCT2 inhibitior - 0.7030 70.30%
BSEP inhibitior + 0.9594 95.94%
P-glycoprotein inhibitior + 0.7626 76.26%
P-glycoprotein substrate + 0.8507 85.07%
CYP3A4 substrate + 0.7453 74.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8718 87.18%
CYP3A4 inhibition - 0.6805 68.05%
CYP2C9 inhibition - 0.7067 70.67%
CYP2C19 inhibition - 0.6629 66.29%
CYP2D6 inhibition - 0.7869 78.69%
CYP1A2 inhibition - 0.8151 81.51%
CYP2C8 inhibition + 0.8225 82.25%
CYP inhibitory promiscuity - 0.7477 74.77%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6023 60.23%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7711 77.11%
Skin corrosion - 0.9143 91.43%
Ames mutagenesis + 0.5063 50.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7078 70.78%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5532 55.32%
skin sensitisation - 0.8445 84.45%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5500 55.00%
Acute Oral Toxicity (c) III 0.5932 59.32%
Estrogen receptor binding + 0.8182 81.82%
Androgen receptor binding + 0.7730 77.30%
Thyroid receptor binding + 0.6422 64.22%
Glucocorticoid receptor binding + 0.7406 74.06%
Aromatase binding + 0.5710 57.10%
PPAR gamma + 0.7853 78.53%
Honey bee toxicity - 0.6882 68.82%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6491 64.91%
Fish aquatic toxicity + 0.9936 99.36%

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 99.57% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.08% 94.45%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 97.82% 90.93%
CHEMBL3524 P56524 Histone deacetylase 4 95.88% 92.97%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.64% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 94.27% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.86% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.11% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.62% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.70% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.55% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.36% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.88% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 90.62% 94.73%
CHEMBL217 P14416 Dopamine D2 receptor 89.64% 95.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.44% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.11% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.00% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.93% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.23% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 88.15% 97.79%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.39% 94.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.56% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.97% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.43% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.29% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.02% 95.50%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 84.45% 82.05%
CHEMBL268 P43235 Cathepsin K 83.66% 96.85%
CHEMBL340 P08684 Cytochrome P450 3A4 82.91% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.85% 97.09%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.56% 97.50%
CHEMBL2514 O95665 Neurotensin receptor 2 81.28% 100.00%

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 139585443
LOTUS LTS0010229
wikiData Q77422599