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Ravidomycin N-oxide

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 0f6e0291-d0d2-4c40-829b-71631104c8d0
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (2S,3R,4R,5R,6R)-5-acetyloxy-2-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-3-hydroxy-N,N,6-trimethyloxan-4-amine oxide
SMILES (Canonical) CC1C(C(C(C(O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C=C)OC)OC)O)[N+](C)(C)[O-])OC(=O)C
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C=C)OC)OC)O)[N+](C)(C)[O-])OC(=O)C
InChI InChI=1S/C31H33NO10/c1-8-16-11-19-23(21(12-16)38-6)18-13-22(39-7)25-20(34)10-9-17(24(25)29(18)42-31(19)36)30-27(35)26(32(4,5)37)28(14(2)40-30)41-15(3)33/h8-14,26-28,30,34-35H,1H2,2-7H3/t14-,26-,27-,28+,30+/m1/s1
InChI Key JDRNEUMZVBWRJJ-LSXWJJIVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H33NO10
Molecular Weight 579.60 g/mol
Exact Mass 579.21044625 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.16
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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Deacetylravidomycin N-oxide
114494-30-3
(2S,3R,4R,5R,6R)-5-acetyloxy-2-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-3-hydroxy-N,N,6-trimethyloxan-4-amine oxide
Desacetylravidomycin N-oxide
DTXSID50921397
6H-Benzo(d)naphtho(1,2-b)pyran-6-one, 4-(4-O-acetyl-3,6-dideoxy-3-(dimethylamino)-alpha-altropyranosyl)-10,12-dimethoxy-8-ethenyl-1-hydroxy-, N-oxide
4-O-Acetyl-1,5-anhydro-3,6-dideoxy-3-(dimethylnitroryl)-1-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxo-6H-benzo[d]naphtho[1,2-b]pyran-4-yl)hexitol

2D Structure

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2D Structure of Ravidomycin N-oxide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8140 81.40%
Caco-2 - 0.8264 82.64%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5126 51.26%
OATP2B1 inhibitior - 0.5679 56.79%
OATP1B1 inhibitior + 0.8667 86.67%
OATP1B3 inhibitior + 0.9231 92.31%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9067 90.67%
P-glycoprotein inhibitior + 0.7630 76.30%
P-glycoprotein substrate + 0.5762 57.62%
CYP3A4 substrate + 0.6852 68.52%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8588 85.88%
CYP3A4 inhibition + 0.5089 50.89%
CYP2C9 inhibition - 0.7128 71.28%
CYP2C19 inhibition - 0.5386 53.86%
CYP2D6 inhibition - 0.8246 82.46%
CYP1A2 inhibition - 0.6808 68.08%
CYP2C8 inhibition + 0.7048 70.48%
CYP inhibitory promiscuity - 0.8584 85.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Danger 0.4320 43.20%
Eye corrosion - 0.9802 98.02%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4552 45.52%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.8551 85.51%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8815 88.15%
Acute Oral Toxicity (c) III 0.6208 62.08%
Estrogen receptor binding + 0.7461 74.61%
Androgen receptor binding + 0.7207 72.07%
Thyroid receptor binding + 0.5992 59.92%
Glucocorticoid receptor binding + 0.8037 80.37%
Aromatase binding + 0.5865 58.65%
PPAR gamma + 0.6867 68.67%
Honey bee toxicity - 0.7189 71.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9803 98.03%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.65% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.63% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.58% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.23% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.90% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.27% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.27% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.08% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.90% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 89.77% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 87.71% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.47% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 86.21% 91.49%
CHEMBL2535 P11166 Glucose transporter 85.88% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.75% 92.94%
CHEMBL4530 P00488 Coagulation factor XIII 84.73% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.55% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.83% 97.21%
CHEMBL3194 P02766 Transthyretin 82.90% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.20% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.26% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.71% 96.00%

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.
Myristica gigantea
Myristica maingayi

Cross-Links

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PubChem 133983
LOTUS LTS0255062
wikiData Q105289945