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Pneumocandin Do

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 38560cdb-7b59-43ac-a3fb-c1882342c703
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name N-[(3S,6S,9S,11R,15S,18S,20S,21R,24S,25R,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-[(1R)-1-hydroxyethyl]-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) CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O)O
SMILES (Isomeric) CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)C([C@@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)O)O)O)O
InChI InChI=1S/C50H80N8O18/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-36(66)52-30-20-33(63)46(72)56-48(74)40-42(68)34(64)23-58(40)50(76)38(32(62)21-35(51)65)54-47(73)39(43(69)41(67)27-14-16-28(60)17-15-27)55-45(71)31-19-29(61)22-57(31)49(75)37(26(4)59)53-44(30)70/h14-17,24-26,29-34,37-43,46,59-64,67-69,72H,5-13,18-23H2,1-4H3,(H2,51,65)(H,52,66)(H,53,70)(H,54,73)(H,55,71)(H,56,74)/t24?,25?,26-,29-,30+,31+,32-,33+,34+,37+,38+,39+,40+,41-,42+,43?,46-/m1/s1
InChI Key QDHVQAJPCGRBRI-ULQDJTMQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H80N8O18
Molecular Weight 1081.20 g/mol
Exact Mass 1080.55905773 g/mol
Topological Polar Surface Area (TPSA) 432.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -4.37
H-Bond Acceptor 18
H-Bond Donor 16
Rotatable Bonds 20

Synonyms

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Pneumocandin D0
144087-99-0
Pneumocandin D(0)
N-[(3S,6S,9S,11R,15S,18S,20S,21R,24S,25R,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-[(1R)-1-hydroxyethyl]-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
N-[[(1R)-3-amino-1-hydroxy-3-oxo-propyl]-[(2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-pentahydroxy-[(1R)-1-hydroxyethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

2D Structure

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2D Structure of Pneumocandin Do

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 - 0.8626 86.26%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4003 40.03%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8093 80.93%
OATP1B3 inhibitior + 0.9206 92.06%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9046 90.46%
P-glycoprotein inhibitior + 0.7382 73.82%
P-glycoprotein substrate + 0.8839 88.39%
CYP3A4 substrate + 0.7264 72.64%
CYP2C9 substrate - 0.6142 61.42%
CYP2D6 substrate - 0.8115 81.15%
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 + 0.8388 83.88%
CYP inhibitory promiscuity - 0.9766 97.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6241 62.41%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8982 89.82%
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 + 0.6725 67.25%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.7675 76.75%
skin sensitisation - 0.8724 87.24%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6650 66.50%
Acute Oral Toxicity (c) III 0.6486 64.86%
Estrogen receptor binding + 0.7864 78.64%
Androgen receptor binding + 0.7244 72.44%
Thyroid receptor binding + 0.5750 57.50%
Glucocorticoid receptor binding + 0.6276 62.76%
Aromatase binding + 0.5739 57.39%
PPAR gamma + 0.7882 78.82%
Honey bee toxicity - 0.7309 73.09%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.56% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.55% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.50% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.09% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.58% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 94.75% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.63% 99.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.07% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.87% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.37% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.17% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 89.19% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 88.66% 98.59%
CHEMBL256 P0DMS8 Adenosine A3 receptor 88.21% 95.93%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.06% 89.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.23% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.21% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.53% 83.10%
CHEMBL2514 O95665 Neurotensin receptor 2 85.99% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.45% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.27% 99.23%
CHEMBL204 P00734 Thrombin 84.62% 96.01%
CHEMBL301 P24941 Cyclin-dependent kinase 2 84.33% 91.23%
CHEMBL226 P30542 Adenosine A1 receptor 84.06% 95.93%
CHEMBL299 P17252 Protein kinase C alpha 83.53% 98.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.20% 90.93%
CHEMBL4208 P20618 Proteasome component C5 81.97% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.94% 95.89%
CHEMBL2535 P11166 Glucose transporter 81.75% 98.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.13% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.98% 96.47%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.96% 92.86%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.62% 97.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.48% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.35% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.26% 91.81%

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 72975
LOTUS LTS0129462
wikiData Q105218826