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Rhabdoplanin C

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 b63f8002-55b9-4740-9070-58ee6cfa76d3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
IUPAC Name (2R)-2-[[(2S)-1-[2-[4-[(2S,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxyphenyl]ethenylamino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H53N5O7/c1-26(2)23-34(40(51)43-21-19-29-11-7-6-8-12-29)46-35(24-31-25-47(5)36-14-10-9-13-33(31)36)41(52)44-22-20-30-15-17-32(18-16-30)54-42-39(50)38(49)37(27(3)53-42)45-28(4)48/h6-18,20,22,25-27,34-35,37-39,42,46,49-50H,19,21,23-24H2,1-5H3,(H,43,51)(H,44,52)(H,45,48)/t27-,34-,35+,37+,38+,39-,42+/m1/s1
InChI Key MFDZMZDWGVCZMH-PISZUOSOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H53N5O7
Molecular Weight 739.90 g/mol
Exact Mass 739.39449905 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.59
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Rhabdoplanin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7202 72.02%
Caco-2 - 0.8631 86.31%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.3805 38.05%
OATP2B1 inhibitior + 0.7219 72.19%
OATP1B1 inhibitior + 0.8447 84.47%
OATP1B3 inhibitior + 0.9144 91.44%
MATE1 inhibitior - 0.8669 86.69%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9831 98.31%
P-glycoprotein inhibitior + 0.8001 80.01%
P-glycoprotein substrate + 0.8338 83.38%
CYP3A4 substrate + 0.7236 72.36%
CYP2C9 substrate - 0.5974 59.74%
CYP2D6 substrate - 0.8154 81.54%
CYP3A4 inhibition - 0.6139 61.39%
CYP2C9 inhibition - 0.7021 70.21%
CYP2C19 inhibition - 0.7909 79.09%
CYP2D6 inhibition - 0.8464 84.64%
CYP1A2 inhibition - 0.8776 87.76%
CYP2C8 inhibition + 0.7573 75.73%
CYP inhibitory promiscuity - 0.5536 55.36%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5570 55.70%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.7688 76.88%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7762 77.62%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6428 64.28%
skin sensitisation - 0.8768 87.68%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8683 86.83%
Acute Oral Toxicity (c) III 0.6401 64.01%
Estrogen receptor binding + 0.7934 79.34%
Androgen receptor binding + 0.7560 75.60%
Thyroid receptor binding + 0.6056 60.56%
Glucocorticoid receptor binding + 0.7219 72.19%
Aromatase binding + 0.5294 52.94%
PPAR gamma + 0.7864 78.64%
Honey bee toxicity - 0.6617 66.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8804 88.04%

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 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 98.05% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.67% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.54% 91.11%
CHEMBL3837 P07711 Cathepsin L 96.02% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.64% 85.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.34% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.80% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.89% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.98% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.58% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 92.16% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 90.54% 90.17%
CHEMBL4208 P20618 Proteasome component C5 89.88% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 88.35% 98.59%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.99% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.93% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.90% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.50% 97.14%
CHEMBL5028 O14672 ADAM10 85.26% 97.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.07% 96.37%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.78% 97.21%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.05% 97.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.52% 95.83%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.30% 96.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.19% 95.50%

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 146682095
LOTUS LTS0230000
wikiData Q105162591