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Rubrobramide

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 d71273b5-cccd-4910-a628-c8ffd21c1e17
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (1R,4S,7R,8R)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H17NO5/c1-6(2)4-11-8-12(16,9(15)13-11)7(14)5-10(3,17-8)18-11/h6,8,16H,4-5H2,1-3H3,(H,13,15)/t8-,10+,11+,12+/m0/s1
InChI Key DDXFYNDEHYHXPW-JTLRNRKASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C12H17NO5
Molecular Weight 255.27 g/mol
Exact Mass 255.11067264 g/mol
Topological Polar Surface Area (TPSA) 84.90 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.31
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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205386-57-8
2,7-Epoxypyrano(2,3-c)pyrrole-4,5-dione, hexahydro-4a-hydroxy-2-methyl-7-(2-methylpropyl)-, (2R,4aS,7R,7aR)-rel-(+)-
rel-(2R,4aS,7R,7aR)-4a-hydroxy-7-isobutyl-2-methylhexahydro-2,7-epoxypyrano[2,3-c]pyrrole-4,5-dione
CHEMBL490137
DTXSID40942713
(1R,4S,7R,8R)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
4a,5-Dihydroxy-2-methyl-7-(2-methylpropyl)-2,3,7,7a-tetrahydro-2,7-epoxypyrano[2,3-c]pyrrol-4(4aH)-one

2D Structure

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2D Structure of Rubrobramide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5089 50.89%
Caco-2 - 0.7638 76.38%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.4623 46.23%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.9350 93.50%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9485 94.85%
P-glycoprotein inhibitior - 0.9169 91.69%
P-glycoprotein substrate - 0.7685 76.85%
CYP3A4 substrate - 0.5070 50.70%
CYP2C9 substrate - 0.6340 63.40%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition - 0.9610 96.10%
CYP2C9 inhibition - 0.9228 92.28%
CYP2C19 inhibition - 0.9330 93.30%
CYP2D6 inhibition - 0.9527 95.27%
CYP1A2 inhibition - 0.9424 94.24%
CYP2C8 inhibition - 0.9284 92.84%
CYP inhibitory promiscuity - 0.9292 92.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5556 55.56%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9343 93.43%
Skin irritation - 0.7625 76.25%
Skin corrosion - 0.9140 91.40%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8662 86.62%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5846 58.46%
skin sensitisation - 0.8405 84.05%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6925 69.25%
Acute Oral Toxicity (c) III 0.4149 41.49%
Estrogen receptor binding + 0.5295 52.95%
Androgen receptor binding - 0.5570 55.70%
Thyroid receptor binding + 0.6418 64.18%
Glucocorticoid receptor binding - 0.5237 52.37%
Aromatase binding + 0.5256 52.56%
PPAR gamma - 0.5492 54.92%
Honey bee toxicity - 0.8829 88.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.6110 61.10%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.09% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.72% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.08% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.82% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.09% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.76% 94.75%
CHEMBL299 P17252 Protein kinase C alpha 87.01% 98.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.72% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.22% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 82.59% 97.79%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.81% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.76% 95.56%

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 3081358
LOTUS LTS0271774
wikiData Q82919727