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Novolimus

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 6cf5869d-bc50-4c39-a313-4c83046139e7
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-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/C50H77NO13/c1-29-15-11-10-12-16-30(2)40(53)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)61-8)28-41(54)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-40,42-43,45-46,52-53,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11+,30-16+,34-24+/t29-,31-,32-,33-,35-,36+,37+,38+,39-,40+,42+,43-,45-,46+,50-/m1/s1
InChI Key ZHYGVVKSAGDVDY-QQQXYHJWSA-N
Popularity 33 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) 206.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.53
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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7-O-Demethylrapamycin
7-O-Demethylsirolimus
16-O-Demethylrapamycin
CJ-12263
7-O-Demethyl Rapamycin
2719UAHUA8
7-O-Demethyl Cypher
16-O-Demethylsirolimus
N-929-89B
Rapamycin, 7-O-demethyl-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Novolimus

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6264 62.64%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6324 63.24%
OATP2B1 inhibitior - 0.5905 59.05%
OATP1B1 inhibitior + 0.8183 81.83%
OATP1B3 inhibitior + 0.9231 92.31%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9717 97.17%
P-glycoprotein inhibitior + 0.7651 76.51%
P-glycoprotein substrate + 0.9189 91.89%
CYP3A4 substrate + 0.7699 76.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8922 89.22%
CYP3A4 inhibition - 0.9333 93.33%
CYP2C9 inhibition - 0.9125 91.25%
CYP2C19 inhibition - 0.9158 91.58%
CYP2D6 inhibition - 0.9414 94.14%
CYP1A2 inhibition - 0.9007 90.07%
CYP2C8 inhibition + 0.7721 77.21%
CYP inhibitory promiscuity - 0.9742 97.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4593 45.93%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.7427 74.27%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6676 66.76%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.7781 77.81%
skin sensitisation - 0.8802 88.02%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.7899 78.99%
Acute Oral Toxicity (c) III 0.6165 61.65%
Estrogen receptor binding + 0.8681 86.81%
Androgen receptor binding + 0.8501 85.01%
Thyroid receptor binding + 0.7358 73.58%
Glucocorticoid receptor binding + 0.8004 80.04%
Aromatase binding + 0.7183 71.83%
PPAR gamma + 0.8259 82.59%
Honey bee toxicity - 0.6008 60.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.7540 75.40%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.41% 96.09%
CHEMBL2052031 Q13451 Peptidyl-prolyl cis-trans isomerase FKBP5 96.90% 88.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 96.55% 92.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.69% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.58% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.54% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.52% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.89% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.94% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.11% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.91% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.78% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.78% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.77% 94.73%
CHEMBL204 P00734 Thrombin 86.65% 96.01%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.54% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.02% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.24% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.16% 96.90%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.63% 90.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.39% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.71% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.05% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.37% 90.24%

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 9854320
LOTUS LTS0077803
wikiData Q105376110