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Homorapamycin 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 de517a21-5f99-4a12-a38b-3650574e134c
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name (1R,9S,12R,15R,16Z,18R,19R,21R,23S,24Z,30S,32R,35R)-15-ethyl-1,18-dihydroxy-12-[1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H81NO13/c1-11-38-27-35(6)47(57)48(64-10)46(56)34(5)25-31(2)17-13-12-14-18-32(3)43(62-8)29-39-22-20-36(7)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(30-42(38)55)33(4)26-37-21-23-41(54)45(28-37)63-9/h12-14,17-18,27,31,33-34,36-41,43-45,47-48,54,57,61H,11,15-16,19-26,28-30H2,1-10H3/b14-12?,17-13-,32-18?,35-27-/t31-,33?,34-,36-,37?,38-,39-,40+,41-,43+,44-,45-,47-,48+,52-/m1/s1
InChI Key SQCWUKMVVKXLTM-PQWYORRKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H81NO13
Molecular Weight 928.20 g/mol
Exact Mass 927.57079164 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.57
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Homorapamycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4679 46.79%
Caco-2 - 0.8554 85.54%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5924 59.24%
OATP2B1 inhibitior - 0.5906 59.06%
OATP1B1 inhibitior + 0.8129 81.29%
OATP1B3 inhibitior + 0.9203 92.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9730 97.30%
P-glycoprotein inhibitior + 0.7676 76.76%
P-glycoprotein substrate + 0.9161 91.61%
CYP3A4 substrate + 0.7710 77.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8922 89.22%
CYP3A4 inhibition - 0.8756 87.56%
CYP2C9 inhibition - 0.9009 90.09%
CYP2C19 inhibition - 0.8980 89.80%
CYP2D6 inhibition - 0.9273 92.73%
CYP1A2 inhibition - 0.8911 89.11%
CYP2C8 inhibition + 0.7884 78.84%
CYP inhibitory promiscuity - 0.9584 95.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4705 47.05%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.7462 74.62%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6657 66.57%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7102 71.02%
skin sensitisation - 0.8770 87.70%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity + 0.6556 65.56%
Acute Oral Toxicity (c) III 0.6353 63.53%
Estrogen receptor binding + 0.8626 86.26%
Androgen receptor binding + 0.8539 85.39%
Thyroid receptor binding + 0.7655 76.55%
Glucocorticoid receptor binding + 0.7969 79.69%
Aromatase binding + 0.7033 70.33%
PPAR gamma + 0.8162 81.62%
Honey bee toxicity - 0.5821 58.21%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.8161 81.61%

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 99.74% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.87% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.88% 98.95%
CHEMBL2052031 Q13451 Peptidyl-prolyl cis-trans isomerase FKBP5 96.65% 88.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 94.83% 92.78%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.53% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.55% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.34% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.28% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.93% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 90.81% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.67% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.99% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.26% 96.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.76% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.30% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.44% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.89% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.06% 97.14%
CHEMBL204 P00734 Thrombin 83.00% 96.01%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.65% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.16% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.95% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.77% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.59% 94.45%

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 139585117
LOTUS LTS0167835
wikiData Q77384079