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Dechlororoseophilin

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 386fbfd9-e1b1-4faa-84ea-7577774e8efa
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
IUPAC Name 15-[3-methoxy-5-(1H-pyrrol-2-yl)furan-2-yl]-13-propan-2-yl-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),2,14(16)-triene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H34N2O2/c1-17(2)24-19-12-9-7-5-4-6-8-11-18-15-20(24)26(29-18)25(19)27-23(30-3)16-22(31-27)21-13-10-14-28-21/h10,13-17,19,24,28H,4-9,11-12H2,1-3H3
InChI Key WTZQQLFRBFUXPB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H34N2O2
Molecular Weight 418.60 g/mol
Exact Mass 418.262028332 g/mol
Topological Polar Surface Area (TPSA) 50.50 Ų
XlogP 5.60
Atomic LogP (AlogP) 7.41
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dechlororoseophilin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 + 0.5165 51.65%
Blood Brain Barrier + 0.8129 81.29%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7536 75.36%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.9141 91.41%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9913 99.13%
P-glycoprotein inhibitior + 0.8854 88.54%
P-glycoprotein substrate + 0.6346 63.46%
CYP3A4 substrate + 0.6397 63.97%
CYP2C9 substrate - 0.7913 79.13%
CYP2D6 substrate - 0.8122 81.22%
CYP3A4 inhibition + 0.6000 60.00%
CYP2C9 inhibition - 0.5257 52.57%
CYP2C19 inhibition + 0.5573 55.73%
CYP2D6 inhibition - 0.7836 78.36%
CYP1A2 inhibition + 0.6513 65.13%
CYP2C8 inhibition + 0.8087 80.87%
CYP inhibitory promiscuity + 0.9231 92.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5276 52.76%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.9773 97.73%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9137 91.37%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9206 92.06%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.5050 50.50%
skin sensitisation - 0.8064 80.64%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9691 96.91%
Acute Oral Toxicity (c) III 0.5488 54.88%
Estrogen receptor binding + 0.8384 83.84%
Androgen receptor binding + 0.8479 84.79%
Thyroid receptor binding + 0.6082 60.82%
Glucocorticoid receptor binding + 0.8066 80.66%
Aromatase binding + 0.7630 76.30%
PPAR gamma + 0.5911 59.11%
Honey bee toxicity - 0.8335 83.35%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8205 82.05%

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
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.96% 93.99%
CHEMBL2581 P07339 Cathepsin D 97.74% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.43% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 96.06% 92.88%
CHEMBL5747 Q92793 CREB-binding protein 95.70% 95.12%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.60% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL5203 P33316 dUTP pyrophosphatase 95.45% 99.18%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.22% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.75% 97.23%
CHEMBL2535 P11166 Glucose transporter 93.08% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.79% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.20% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.86% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.58% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.32% 94.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 90.41% 94.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.11% 86.33%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 83.99% 89.32%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.72% 80.96%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.68% 95.56%
CHEMBL1873 P00750 Tissue-type plasminogen activator 83.48% 93.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.41% 90.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.40% 83.10%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.33% 94.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.07% 92.94%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.94% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.85% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.83% 83.00%

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 135859925
LOTUS LTS0103675
wikiData Q77508733