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Cochlioquinone N

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 0ec8956c-ba6d-469d-8357-751e3212114b
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [(2S,3R,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-10-amino-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H45NO8/c1-9-14(2)25(37-16(4)32)15(3)19-21(31)22(33)20-24(35)27-29(7)12-10-17(28(5,6)36)38-18(29)11-13-30(27,8)39-26(20)23(19)34/h14-15,17-18,24-25,27,35-36H,9-13,31H2,1-8H3/t14-,15-,17+,18+,24+,25+,27+,29-,30+/m0/s1
InChI Key DIJXBWMDIIEPJX-QOAJJVBYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H45NO8
Molecular Weight 547.70 g/mol
Exact Mass 547.31451739 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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CHEMBL4584975

2D Structure

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2D Structure of Cochlioquinone N

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8863 88.63%
Caco-2 - 0.7652 76.52%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6378 63.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8755 87.55%
OATP1B3 inhibitior + 0.8720 87.20%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8801 88.01%
P-glycoprotein inhibitior + 0.7143 71.43%
P-glycoprotein substrate + 0.6261 62.61%
CYP3A4 substrate + 0.6869 68.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8682 86.82%
CYP3A4 inhibition - 0.6588 65.88%
CYP2C9 inhibition - 0.8115 81.15%
CYP2C19 inhibition - 0.7798 77.98%
CYP2D6 inhibition - 0.9133 91.33%
CYP1A2 inhibition - 0.7627 76.27%
CYP2C8 inhibition + 0.5368 53.68%
CYP inhibitory promiscuity - 0.6038 60.38%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4909 49.09%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9183 91.83%
Skin irritation - 0.6857 68.57%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3890 38.90%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5066 50.66%
skin sensitisation - 0.8350 83.50%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.4676 46.76%
Acute Oral Toxicity (c) III 0.6184 61.84%
Estrogen receptor binding + 0.7462 74.62%
Androgen receptor binding + 0.6959 69.59%
Thyroid receptor binding - 0.5071 50.71%
Glucocorticoid receptor binding + 0.7280 72.80%
Aromatase binding + 0.6794 67.94%
PPAR gamma + 0.7316 73.16%
Honey bee toxicity - 0.7677 76.77%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9778 97.78%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.36% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.10% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.55% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.01% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.85% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.46% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.47% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.20% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.12% 89.00%
CHEMBL204 P00734 Thrombin 88.97% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.94% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 87.86% 93.18%
CHEMBL1871 P10275 Androgen Receptor 85.87% 96.43%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.06% 97.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.98% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.44% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.03% 97.21%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.54% 95.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.56% 97.28%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.43% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.08% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.74% 89.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.42% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.36% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.89% 97.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.56% 98.75%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.35% 92.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.23% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 80.11% 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 145721081
LOTUS LTS0099747
wikiData Q104981418