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Dendryphiellin C

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 d319e2fb-1563-4f29-a549-953941dffa28
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
SMILES (Canonical) CCC(C)C=CC=CC(=O)OC1C=CC2=CC(=O)C(CC2(C1C)C)O
SMILES (Isomeric) CC[C@H](C)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)O
InChI InChI=1S/C21H28O4/c1-5-14(2)8-6-7-9-20(24)25-19-11-10-16-12-17(22)18(23)13-21(16,4)15(19)3/h6-12,14-15,18-19,23H,5,13H2,1-4H3/b8-6+,9-7+/t14-,15-,18+,19-,21+/m0/s1
InChI Key UVMPFBSXKCZAGL-UBLCMVICSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H28O4
Molecular Weight 344.40 g/mol
Exact Mass 344.19875937 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
((1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl) (2E,4E,6S)-6-methylocta-2,4-dienoate
((1R,2S,7S,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl) (2E,4E,6S)-6-methylocta-2,4-dienoate
((1R,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl) (2E,4E,6S)-6-methylocta-2,4-dienoate
[(1R,2S,7S,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
[(1R,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
RefChem:131862
121661-41-4
CHEBI:223220

2D Structure

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2D Structure of Dendryphiellin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 + 0.5893 58.93%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6896 68.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8316 83.16%
OATP1B3 inhibitior + 0.9523 95.23%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6065 60.65%
P-glycoprotein inhibitior - 0.6138 61.38%
P-glycoprotein substrate - 0.5259 52.59%
CYP3A4 substrate + 0.6160 61.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9095 90.95%
CYP3A4 inhibition - 0.5791 57.91%
CYP2C9 inhibition - 0.8957 89.57%
CYP2C19 inhibition - 0.8901 89.01%
CYP2D6 inhibition - 0.8643 86.43%
CYP1A2 inhibition - 0.9271 92.71%
CYP2C8 inhibition - 0.6827 68.27%
CYP inhibitory promiscuity - 0.8646 86.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8754 87.54%
Carcinogenicity (trinary) Non-required 0.5931 59.31%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9555 95.55%
Skin irritation + 0.5302 53.02%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4057 40.57%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5533 55.33%
skin sensitisation - 0.5899 58.99%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7624 76.24%
Acute Oral Toxicity (c) III 0.5592 55.92%
Estrogen receptor binding + 0.8138 81.38%
Androgen receptor binding + 0.6069 60.69%
Thyroid receptor binding - 0.4912 49.12%
Glucocorticoid receptor binding + 0.6590 65.90%
Aromatase binding + 0.6264 62.64%
PPAR gamma + 0.5735 57.35%
Honey bee toxicity - 0.7492 74.92%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9882 98.82%

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 97.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.74% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.91% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.96% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.34% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.52% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.04% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.81% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.60% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.13% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.93% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.00% 100.00%
CHEMBL4208 P20618 Proteasome component C5 81.67% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.40% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.01% 85.31%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.00% 89.34%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.51% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.44% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.12% 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.
There are no matching plants.

Cross-Links

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PubChem 10947930
LOTUS LTS0213602
wikiData Q77572321