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Pneumocandin B1

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 63304243-95ce-49b6-b9f7-c954204820ce
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-6-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H80N8O16/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-40(67)52-32-23-38(65)47(71)56-48(72)43-35(62)18-19-57(43)50(74)42(37(64)24-39(51)66)55-45(69)33(22-36(63)29-14-16-30(60)17-15-29)53-46(70)34-21-31(61)25-58(34)49(73)41(28(4)59)54-44(32)68/h14-17,26-28,31-38,41-43,47,59-65,71H,5-13,18-25H2,1-4H3,(H2,51,66)(H,52,67)(H,53,70)(H,54,68)(H,55,69)(H,56,72)/t26-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,41-,42-,43-,47+/m0/s1
InChI Key UBEYULPDJZYEFA-AVMWGXBGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80N8O16
Molecular Weight 1049.20 g/mol
Exact Mass 1048.56922849 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -2.31
H-Bond Acceptor 16
H-Bond Donor 14
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pneumocandin B1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6320 63.20%
Caco-2 - 0.8625 86.25%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4003 40.03%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.8256 82.56%
OATP1B3 inhibitior + 0.9206 92.06%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8863 88.63%
P-glycoprotein inhibitior + 0.7385 73.85%
P-glycoprotein substrate + 0.8919 89.19%
CYP3A4 substrate + 0.7330 73.30%
CYP2C9 substrate - 0.6156 61.56%
CYP2D6 substrate - 0.8030 80.30%
CYP3A4 inhibition - 0.9173 91.73%
CYP2C9 inhibition - 0.9384 93.84%
CYP2C19 inhibition - 0.9037 90.37%
CYP2D6 inhibition - 0.8859 88.59%
CYP1A2 inhibition - 0.9478 94.78%
CYP2C8 inhibition + 0.8004 80.04%
CYP inhibitory promiscuity - 0.9766 97.66%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6241 62.41%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6632 66.32%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.7050 70.50%
skin sensitisation - 0.8724 87.24%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5304 53.04%
Acute Oral Toxicity (c) III 0.6486 64.86%
Estrogen receptor binding + 0.8013 80.13%
Androgen receptor binding + 0.7040 70.40%
Thyroid receptor binding + 0.5615 56.15%
Glucocorticoid receptor binding + 0.6125 61.25%
Aromatase binding + 0.5971 59.71%
PPAR gamma + 0.7873 78.73%
Honey bee toxicity - 0.7022 70.22%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.7814 78.14%

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 99.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.93% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.70% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.99% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.32% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.22% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.86% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.26% 94.66%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.01% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.74% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.04% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 90.38% 97.79%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.28% 89.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.17% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.51% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.48% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 88.32% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.07% 82.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.68% 90.08%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.15% 88.42%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.79% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.45% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.34% 90.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.21% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.20% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 84.14% 98.03%
CHEMBL242 Q92731 Estrogen receptor beta 83.96% 98.35%
CHEMBL2514 O95665 Neurotensin receptor 2 83.64% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.53% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.75% 91.19%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.24% 96.11%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.33% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.18% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.87% 94.33%
CHEMBL268 P43235 Cathepsin K 80.82% 96.85%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.67% 91.81%
CHEMBL1937 Q92769 Histone deacetylase 2 80.57% 94.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.55% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.11% 96.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.02% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139585057
LOTUS LTS0101277
wikiData Q77381807