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Rhizovarin E

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 d9074a45-c7ae-4c46-8e01-eb677ec56267
Taxonomy Benzenoids > Tetralins
IUPAC Name (2S,3R,6R,8R,9S,10R,12S,13S,16R,17S,21S,22S,24S)-22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-prop-1-en-2-yl-11-oxa-31-azanonacyclo[16.13.0.02,16.03,13.06,12.010,12.019,30.020,27.021,24]hentriaconta-1(18),19(30),20(27),28-tetraene-9,13-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H51NO5/c1-18(2)22-16-21-11-13-36(6)37(7)24(12-14-38(36,43)39(21)34(45-39)31(22)41)32(44-8)30-29-26(40-33(30)37)10-9-20-15-19(3)23-17-25(35(4,5)42)28(23)27(20)29/h9-10,21-25,28,31-32,34,40-43H,1,3,11-17H2,2,4-8H3/t21-,22-,23-,24+,25+,28+,31+,32+,34-,36-,37-,38+,39+/m1/s1
InChI Key ULAVCJKSVMEGQI-GSHAFRTFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H51NO5
Molecular Weight 613.80 g/mol
Exact Mass 613.37672373 g/mol
Topological Polar Surface Area (TPSA) 98.20 Ų
XlogP 5.00
Atomic LogP (AlogP) 6.38
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Rhizovarin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9841 98.41%
Caco-2 - 0.8100 81.00%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.3669 36.69%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8311 83.11%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9747 97.47%
P-glycoprotein inhibitior + 0.7254 72.54%
P-glycoprotein substrate + 0.7533 75.33%
CYP3A4 substrate + 0.7331 73.31%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.7311 73.11%
CYP3A4 inhibition - 0.5434 54.34%
CYP2C9 inhibition - 0.6803 68.03%
CYP2C19 inhibition - 0.6206 62.06%
CYP2D6 inhibition - 0.8784 87.84%
CYP1A2 inhibition + 0.6294 62.94%
CYP2C8 inhibition + 0.8297 82.97%
CYP inhibitory promiscuity - 0.5416 54.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5031 50.31%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.7444 74.44%
Skin corrosion - 0.9200 92.00%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3736 37.36%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8084 80.84%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8555 85.55%
Acute Oral Toxicity (c) III 0.4958 49.58%
Estrogen receptor binding + 0.7456 74.56%
Androgen receptor binding + 0.7825 78.25%
Thyroid receptor binding + 0.5151 51.51%
Glucocorticoid receptor binding + 0.7341 73.41%
Aromatase binding + 0.7042 70.42%
PPAR gamma + 0.6701 67.01%
Honey bee toxicity - 0.6664 66.64%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9849 98.49%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.56% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.24% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.91% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.81% 91.11%
CHEMBL240 Q12809 HERG 95.81% 89.76%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 94.63% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.65% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.61% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 92.70% 98.59%
CHEMBL1951 P21397 Monoamine oxidase A 91.33% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.02% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.87% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.68% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.22% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.75% 89.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.52% 95.56%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.73% 92.68%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.58% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.03% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.79% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.71% 98.95%
CHEMBL233 P35372 Mu opioid receptor 84.29% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.85% 95.56%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.75% 92.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.40% 85.31%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.68% 94.97%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.51% 94.08%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.40% 89.05%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139589622
LOTUS LTS0272921
wikiData Q105274997