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Conoideocrellide 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 91015831-a0e8-48ba-9dc4-358cbeca19be
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6R,9R,15S,18S)-18-benzyl-6-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical) CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)OCC=C(C)C)CO)CC4=CC=C(C=C4)O
SMILES (Isomeric) C[C@H]1C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)OCC=C(C)C)CO)CC4=CC=C(C=C4)O
InChI InChI=1S/C40H47N5O10/c1-24(2)17-18-54-30-15-11-28(12-16-30)20-32-40(53)55-34(21-26-7-5-4-6-8-26)39(52)42-25(3)36(49)41-22-35(48)43-31(19-27-9-13-29(47)14-10-27)37(50)45-33(23-46)38(51)44-32/h4-17,25,31-34,46-47H,18-23H2,1-3H3,(H,41,49)(H,42,52)(H,43,48)(H,44,51)(H,45,50)/t25-,31+,32+,33+,34-/m0/s1
InChI Key HRBIYRHJGCNAOT-JNVOQPTMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H47N5O10
Molecular Weight 757.80 g/mol
Exact Mass 757.33229271 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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CHEBI:67959
Q27136439

2D Structure

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2D Structure of Conoideocrellide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7129 71.29%
Caco-2 - 0.8783 87.83%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6189 61.89%
OATP2B1 inhibitior + 0.5775 57.75%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9787 97.87%
P-glycoprotein inhibitior + 0.7813 78.13%
P-glycoprotein substrate + 0.7735 77.35%
CYP3A4 substrate + 0.6908 69.08%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8121 81.21%
CYP3A4 inhibition - 0.7790 77.90%
CYP2C9 inhibition - 0.8734 87.34%
CYP2C19 inhibition - 0.8888 88.88%
CYP2D6 inhibition - 0.8993 89.93%
CYP1A2 inhibition - 0.9056 90.56%
CYP2C8 inhibition + 0.7944 79.44%
CYP inhibitory promiscuity - 0.8744 87.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6030 60.30%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9235 92.35%
Skin irritation - 0.7721 77.21%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7607 76.07%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8549 85.49%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6510 65.10%
Acute Oral Toxicity (c) III 0.6662 66.62%
Estrogen receptor binding + 0.7867 78.67%
Androgen receptor binding + 0.8218 82.18%
Thyroid receptor binding + 0.5879 58.79%
Glucocorticoid receptor binding + 0.6780 67.80%
Aromatase binding + 0.5213 52.13%
PPAR gamma + 0.7809 78.09%
Honey bee toxicity - 0.7414 74.14%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8876 88.76%

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 97.41% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.18% 93.10%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.77% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.44% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.93% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.91% 95.56%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.16% 92.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.02% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.54% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.21% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.16% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 90.76% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.59% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.17% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.26% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.11% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.92% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 86.16% 91.49%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.84% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.11% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.57% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.18% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.37% 90.08%
CHEMBL2535 P11166 Glucose transporter 81.52% 98.75%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.70% 89.44%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.15% 99.15%

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 52951508
LOTUS LTS0167602
wikiData Q27136439