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Colisporifungin

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 d6360ca9-d2b2-4a20-8f1c-6daf2f08a167
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(3R,6S,9R,16S,17R)-3-benzyl-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-(dodecanoylamino)pentanediamide
SMILES (Canonical) CCCCCCCCCCCC(=O)NC(CCC(=O)N)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCNC1=O)CC2=CNC3=CC=CC=C32)CO)CC4=CC=CC=C4)C
SMILES (Isomeric) CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@H](OC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCNC1=O)CC2=CNC3=CC=CC=C32)CO)CC4=CC=CC=C4)C
InChI InChI=1S/C47H66N8O10/c1-3-4-5-6-7-8-9-10-14-21-40(58)51-35(22-23-39(48)57)43(60)55-42-30(2)65-47(64)37(26-31-17-12-11-13-18-31)53-45(62)38(29-56)54-44(61)36(52-41(59)24-25-49-46(42)63)27-32-28-50-34-20-16-15-19-33(32)34/h11-13,15-20,28,30,35-38,42,50,56H,3-10,14,21-27,29H2,1-2H3,(H2,48,57)(H,49,63)(H,51,58)(H,52,59)(H,53,62)(H,54,61)(H,55,60)/t30-,35+,36-,37-,38+,42+/m1/s1
InChI Key IYDPPFXSKSVCFU-OKQHFOSFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H66N8O10
Molecular Weight 903.10 g/mol
Exact Mass 902.49019033 g/mol
Topological Polar Surface Area (TPSA) 280.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 21

Synonyms

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CHEMBL3577069
(2S)-N-[(3R,6S,9R,16S,17R)-3-benzyl-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-(dodecanoylamino)pentanediamide

2D Structure

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2D Structure of Colisporifungin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8589 85.89%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.2919 29.19%
OATP2B1 inhibitior - 0.7123 71.23%
OATP1B1 inhibitior + 0.8443 84.43%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.7441 74.41%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.7527 75.27%
P-glycoprotein substrate + 0.8664 86.64%
CYP3A4 substrate + 0.7195 71.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8337 83.37%
CYP3A4 inhibition - 0.6928 69.28%
CYP2C9 inhibition - 0.9098 90.98%
CYP2C19 inhibition - 0.8565 85.65%
CYP2D6 inhibition - 0.8807 88.07%
CYP1A2 inhibition - 0.9258 92.58%
CYP2C8 inhibition + 0.6275 62.75%
CYP inhibitory promiscuity - 0.8141 81.41%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6186 61.86%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.7853 78.53%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6654 66.54%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8837 88.37%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6562 65.62%
Acute Oral Toxicity (c) III 0.5998 59.98%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding + 0.6430 64.30%
Thyroid receptor binding + 0.5668 56.68%
Glucocorticoid receptor binding + 0.5431 54.31%
Aromatase binding + 0.5951 59.51%
PPAR gamma + 0.7546 75.46%
Honey bee toxicity - 0.7582 75.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6280 62.80%
Fish aquatic toxicity + 0.8948 89.48%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.60% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.59% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.35% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.08% 99.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 97.74% 91.81%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.50% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.06% 92.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.62% 97.09%
CHEMBL4608 P33032 Melanocortin receptor 5 95.05% 97.00%
CHEMBL4644 P41968 Melanocortin receptor 3 94.53% 99.52%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.11% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.28% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.01% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 89.99% 89.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.90% 99.23%
CHEMBL3891 P07384 Calpain 1 89.39% 93.04%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 88.84% 100.00%
CHEMBL2327 P21452 Neurokinin 2 receptor 88.79% 98.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.30% 90.08%
CHEMBL259 P32245 Melanocortin receptor 4 87.84% 95.38%
CHEMBL255 P29275 Adenosine A2b receptor 87.82% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.65% 88.56%
CHEMBL1293287 P14735 Insulin-degrading enzyme 85.22% 88.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.09% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 84.11% 91.19%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.79% 82.86%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.84% 95.83%
CHEMBL3837 P07711 Cathepsin L 82.75% 96.61%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.70% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.41% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.16% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.02% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 81.63% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.91% 86.33%
CHEMBL1255126 O15151 Protein Mdm4 80.65% 90.20%
CHEMBL2535 P11166 Glucose transporter 80.49% 98.75%

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 122177445
LOTUS LTS0172459
wikiData Q105122687