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Aplykurodin 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 0e953276-4f20-427c-974e-0f4a1f1fb0ac
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (1R,2R,4S,8R,9S,12R)-9-hydroxy-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxatricyclo[6.3.1.04,12]dodecan-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H32O3/c1-12(2)6-5-7-13(3)15-11-17-19-14(10-18(22)23-17)16(21)8-9-20(15,19)4/h6,13-17,19,21H,5,7-11H2,1-4H3/t13-,14+,15-,16+,17+,19+,20-/m1/s1
InChI Key WFIRRHJNPNGJBS-VZNPGGIZSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32O3
Molecular Weight 320.50 g/mol
Exact Mass 320.23514488 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.10
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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(1R,2R,4S,8R,9S,12R)-9-hydroxy-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxatricyclo[6.3.1.04,12]dodecan-6-one
(3aR,8abeta,8bbeta)-7beta-[(R)-1,5-Dimethyl-4-hexenyl]decahydro-4beta-hydroxy-6abeta-methyl-2H-cyclopenta[ij][2]ben

2D Structure

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2D Structure of Aplykurodin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 + 0.7625 76.25%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7356 73.56%
OATP2B1 inhibitior - 0.8658 86.58%
OATP1B1 inhibitior + 0.8207 82.07%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.4672 46.72%
P-glycoprotein inhibitior - 0.7301 73.01%
P-glycoprotein substrate - 0.6110 61.10%
CYP3A4 substrate + 0.6635 66.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8395 83.95%
CYP3A4 inhibition - 0.7046 70.46%
CYP2C9 inhibition - 0.9087 90.87%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9579 95.79%
CYP1A2 inhibition - 0.9306 93.06%
CYP2C8 inhibition - 0.8749 87.49%
CYP inhibitory promiscuity - 0.9136 91.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6739 67.39%
Eye corrosion - 0.9947 99.47%
Eye irritation - 0.9811 98.11%
Skin irritation + 0.5559 55.59%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6922 69.22%
Human Ether-a-go-go-Related Gene inhibition - 0.5107 51.07%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.6024 60.24%
skin sensitisation - 0.5688 56.88%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5330 53.30%
Acute Oral Toxicity (c) III 0.4367 43.67%
Estrogen receptor binding + 0.7139 71.39%
Androgen receptor binding + 0.5492 54.92%
Thyroid receptor binding + 0.6497 64.97%
Glucocorticoid receptor binding + 0.6804 68.04%
Aromatase binding - 0.5103 51.03%
PPAR gamma - 0.5294 52.94%
Honey bee toxicity - 0.8012 80.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9809 98.09%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.08% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.34% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.65% 97.25%
CHEMBL325 Q13547 Histone deacetylase 1 92.87% 95.92%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.13% 95.58%
CHEMBL3837 P07711 Cathepsin L 91.28% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.81% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.57% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.03% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 89.16% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.51% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 88.48% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.99% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 87.73% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 87.66% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.91% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.87% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.51% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.49% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.81% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.66% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.53% 89.50%
CHEMBL236 P41143 Delta opioid receptor 81.98% 99.35%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.72% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.61% 83.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.25% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.03% 95.89%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.76% 96.37%

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 21674182
LOTUS LTS0129021
wikiData Q105303934