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Rhabdoplanin 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 301d0b32-9888-482e-8306-3e9b0ec3675e
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]-3-phenyl-N-(2-phenylethyl)propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H51N5O7/c1-29-40(48-30(2)51)41(52)42(53)45(56-29)57-35-20-18-32(19-21-35)23-25-47-44(55)38(27-34-28-50(3)39-17-11-10-16-36(34)39)49-37(26-33-14-8-5-9-15-33)43(54)46-24-22-31-12-6-4-7-13-31/h4-21,23,25,28-29,37-38,40-42,45,49,52-53H,22,24,26-27H2,1-3H3,(H,46,54)(H,47,55)(H,48,51)/t29-,37-,38+,40+,41+,42-,45+/m1/s1
InChI Key CZCBGVSDAAGXFI-GYHVRWMKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H51N5O7
Molecular Weight 773.90 g/mol
Exact Mass 773.37884898 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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(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]-3-phenyl-N-(2-phenylethyl)propanamide
(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)-3-phenyl-N-(2-phenylethyl)propanamide
RefChem:179099
CHEBI:226063

2D Structure

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2D Structure of Rhabdoplanin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8412 84.12%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.4009 40.09%
OATP2B1 inhibitior + 0.7216 72.16%
OATP1B1 inhibitior + 0.8468 84.68%
OATP1B3 inhibitior + 0.9154 91.54%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9791 97.91%
P-glycoprotein inhibitior + 0.7980 79.80%
P-glycoprotein substrate + 0.7939 79.39%
CYP3A4 substrate + 0.7172 71.72%
CYP2C9 substrate - 0.5936 59.36%
CYP2D6 substrate - 0.8096 80.96%
CYP3A4 inhibition - 0.7099 70.99%
CYP2C9 inhibition - 0.7221 72.21%
CYP2C19 inhibition - 0.8322 83.22%
CYP2D6 inhibition - 0.8095 80.95%
CYP1A2 inhibition - 0.8514 85.14%
CYP2C8 inhibition + 0.7506 75.06%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5567 55.67%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.7735 77.35%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8077 80.77%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5803 58.03%
skin sensitisation - 0.8801 88.01%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8274 82.74%
Acute Oral Toxicity (c) III 0.6422 64.22%
Estrogen receptor binding + 0.7766 77.66%
Androgen receptor binding + 0.7418 74.18%
Thyroid receptor binding + 0.6061 60.61%
Glucocorticoid receptor binding + 0.6942 69.42%
Aromatase binding + 0.5180 51.80%
PPAR gamma + 0.7688 76.88%
Honey bee toxicity - 0.6685 66.85%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.7284 72.84%

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 99.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 98.13% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.54% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.20% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.70% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.33% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.92% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.57% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 91.82% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.33% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.16% 85.31%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.04% 97.21%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.00% 97.64%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.69% 98.33%
CHEMBL255 P29275 Adenosine A2b receptor 86.79% 98.59%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 85.69% 87.50%
CHEMBL5805 Q9NR97 Toll-like receptor 8 84.34% 96.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.82% 95.50%
CHEMBL5028 O14672 ADAM10 82.56% 97.50%
CHEMBL4208 P20618 Proteasome component C5 82.36% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.06% 97.36%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.90% 96.37%
CHEMBL221 P23219 Cyclooxygenase-1 80.61% 90.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.27% 95.83%

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 146682093
LOTUS LTS0242607
wikiData Q104972644