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Prolylrapamycin

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 c0bc358c-c444-4bf3-a6fa-48eb60bf1b93
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name (15E,23E,25E,27E)-1,17-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H77NO13/c1-29-15-12-11-13-16-30(2)41(60-8)27-37-20-18-35(7)50(59,64-37)47(56)48(57)51-22-14-17-38(51)49(58)63-42(32(4)25-36-19-21-39(52)43(26-36)61-9)28-40(53)31(3)24-34(6)45(55)46(62-10)44(54)33(5)23-29/h11-13,15-16,24,29,31-33,35-39,41-43,45-46,52,55,59H,14,17-23,25-28H2,1-10H3/b13-11+,15-12+,30-16+,34-24+
InChI Key RUAWAUYKGXTUTF-MMZIUCNJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C50H77NO13
Molecular Weight 900.10 g/mol
Exact Mass 899.53949151 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.79
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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dihydroxy-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-ethyl]-dimethoxy-hexamethyl-[?]pentone

2D Structure

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2D Structure of Prolylrapamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5666 56.66%
Caco-2 - 0.8551 85.51%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6353 63.53%
OATP2B1 inhibitior - 0.5892 58.92%
OATP1B1 inhibitior + 0.8118 81.18%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9655 96.55%
P-glycoprotein inhibitior + 0.7707 77.07%
P-glycoprotein substrate + 0.9271 92.71%
CYP3A4 substrate + 0.7760 77.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8922 89.22%
CYP3A4 inhibition - 0.9477 94.77%
CYP2C9 inhibition - 0.9101 91.01%
CYP2C19 inhibition - 0.9205 92.05%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.9033 90.33%
CYP2C8 inhibition + 0.7707 77.07%
CYP inhibitory promiscuity - 0.9533 95.33%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4393 43.93%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7429 74.29%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.5570 55.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6768 67.68%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.7744 77.44%
Acute Oral Toxicity (c) III 0.5733 57.33%
Estrogen receptor binding + 0.8627 86.27%
Androgen receptor binding + 0.8664 86.64%
Thyroid receptor binding + 0.7641 76.41%
Glucocorticoid receptor binding + 0.8064 80.64%
Aromatase binding + 0.7197 71.97%
PPAR gamma + 0.8185 81.85%
Honey bee toxicity - 0.5834 58.34%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8224 82.24%

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
CHEMBL1902 P62942 FK506-binding protein 1A 99.82% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.54% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL2052031 Q13451 Peptidyl-prolyl cis-trans isomerase FKBP5 96.90% 88.00%
CHEMBL2581 P07339 Cathepsin D 96.07% 98.95%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 95.81% 92.78%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.39% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.98% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.33% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.85% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.27% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.24% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 89.33% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.48% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.20% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.50% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.99% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.94% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.27% 96.90%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.06% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.52% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.26% 82.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.00% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.75% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.30% 95.58%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.54% 93.40%

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 6475650
LOTUS LTS0044434
wikiData Q105245540