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Dinoxin B

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 4c8419d8-41b8-439a-8f83-338778052b0b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name (2R)-2-[(1R)-2-hydroxy-1-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
SMILES (Canonical) CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(C(CC4C3CC=C5C4(C(=O)C=CC5)C)O)C)COC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI InChI=1S/C34H48O11/c1-16-11-24(44-31(42)20(16)15-43-32-30(41)29(40)28(39)25(14-36)45-32)19(13-35)22-10-9-21-18-8-7-17-5-4-6-26(37)33(17,2)23(18)12-27(38)34(21,22)3/h4,6-7,18-19,21-25,27-30,32,35-36,38-41H,5,8-15H2,1-3H3/t18-,19-,21-,22+,23-,24+,25+,27+,28+,29-,30+,32+,33-,34-/m0/s1
InChI Key LZMUHRZRHBVVTP-MHEOYVQJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H48O11
Molecular Weight 632.70 g/mol
Exact Mass 632.31966234 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.94
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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CHEBI:70027
CHEMBL1689424
Q27138369

2D Structure

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2D Structure of Dinoxin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7521 75.21%
Caco-2 - 0.8754 87.54%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8375 83.75%
OATP2B1 inhibitior - 0.5765 57.65%
OATP1B1 inhibitior + 0.8529 85.29%
OATP1B3 inhibitior + 0.8381 83.81%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5798 57.98%
BSEP inhibitior + 0.8935 89.35%
P-glycoprotein inhibitior + 0.6858 68.58%
P-glycoprotein substrate + 0.6458 64.58%
CYP3A4 substrate + 0.7427 74.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8984 89.84%
CYP3A4 inhibition - 0.8852 88.52%
CYP2C9 inhibition - 0.9245 92.45%
CYP2C19 inhibition - 0.9426 94.26%
CYP2D6 inhibition - 0.9538 95.38%
CYP1A2 inhibition - 0.9246 92.46%
CYP2C8 inhibition + 0.7153 71.53%
CYP inhibitory promiscuity - 0.9675 96.75%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5863 58.63%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9333 93.33%
Skin irritation + 0.5512 55.12%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.5936 59.36%
Human Ether-a-go-go-Related Gene inhibition + 0.8341 83.41%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6913 69.13%
skin sensitisation - 0.9342 93.42%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5910 59.10%
Acute Oral Toxicity (c) III 0.5383 53.83%
Estrogen receptor binding + 0.7893 78.93%
Androgen receptor binding + 0.7428 74.28%
Thyroid receptor binding - 0.6219 62.19%
Glucocorticoid receptor binding + 0.6608 66.08%
Aromatase binding + 0.6094 60.94%
PPAR gamma + 0.5985 59.85%
Honey bee toxicity - 0.6307 63.07%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9503 95.03%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.36% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.06% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.88% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.02% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.45% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.54% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.41% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.81% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.78% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.18% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.67% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.13% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.66% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 85.27% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.00% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.30% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 83.74% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.73% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.50% 99.23%
CHEMBL220 P22303 Acetylcholinesterase 81.97% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.16% 94.80%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.15% 94.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.24% 93.04%
CHEMBL1871 P10275 Androgen Receptor 80.18% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.08% 97.25%

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.
Datura innoxia

Cross-Links

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PubChem 51041991
NPASS NPC245094
ChEMBL CHEMBL1689424
LOTUS LTS0233116
wikiData Q27138369