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Atlanticone A

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 c952eb0d-11db-4475-8ba0-4e1767000f2b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
IUPAC Name [(4aS,7aR,7bR)-4a-hydroxy-6,6,7b-trimethyl-4-oxo-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-3-yl]methyl (E)-octadec-9-enoate
SMILES (Canonical) CCCCCCCCC=CCCCCCCCC(=O)OCC1=C2CCC2(C3CC(CC3(C1=O)O)(C)C)C
SMILES (Isomeric) CCCCCCCC/C=C/CCCCCCCC(=O)OCC1=C2CC[C@@]2([C@H]3CC(C[C@]3(C1=O)O)(C)C)C
InChI InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(34)37-24-26-27-21-22-32(27,4)28-23-31(2,3)25-33(28,36)30(26)35/h12-13,28,36H,5-11,14-25H2,1-4H3/b13-12+/t28-,32+,33+/m1/s1
InChI Key JVABFUZCISHUFC-DWRINCHHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O4
Molecular Weight 514.80 g/mol
Exact Mass 514.40221020 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 9.40
Atomic LogP (AlogP) 8.41
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 17

Synonyms

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CHEBI:226354
[(4aS,7aR,7bR)-4a-hydroxy-6,6,7b-trimethyl-4-oxo-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-3-yl]methyl (E)-octadec-9-enoate

2D Structure

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2D Structure of Atlanticone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 - 0.6817 68.17%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8774 87.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7581 75.81%
OATP1B3 inhibitior + 0.9522 95.22%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5391 53.91%
BSEP inhibitior + 0.8000 80.00%
P-glycoprotein inhibitior + 0.6887 68.87%
P-glycoprotein substrate - 0.7017 70.17%
CYP3A4 substrate + 0.6697 66.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9212 92.12%
CYP3A4 inhibition - 0.7189 71.89%
CYP2C9 inhibition - 0.6638 66.38%
CYP2C19 inhibition - 0.8471 84.71%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.8797 87.97%
CYP2C8 inhibition + 0.6233 62.33%
CYP inhibitory promiscuity - 0.8735 87.35%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6078 60.78%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8444 84.44%
Skin irritation + 0.6435 64.35%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4870 48.70%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6976 69.76%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6295 62.95%
Acute Oral Toxicity (c) III 0.5481 54.81%
Estrogen receptor binding + 0.7059 70.59%
Androgen receptor binding + 0.6692 66.92%
Thyroid receptor binding - 0.5774 57.74%
Glucocorticoid receptor binding + 0.5882 58.82%
Aromatase binding - 0.5486 54.86%
PPAR gamma + 0.5842 58.42%
Honey bee toxicity - 0.9094 90.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.8578 85.78%
Fish aquatic toxicity + 0.9951 99.51%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 97.12% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.93% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.74% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.64% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.43% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.94% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 93.44% 98.03%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.31% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.03% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.02% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 91.61% 89.63%
CHEMBL5255 O00206 Toll-like receptor 4 91.61% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.28% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.58% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 86.64% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.53% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.46% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.41% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.58% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.53% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.40% 86.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.04% 91.81%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.40% 91.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.28% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.83% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.35% 89.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.04% 95.00%
CHEMBL259 P32245 Melanocortin receptor 4 80.69% 95.38%

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 139586672
LOTUS LTS0179241
wikiData Q77511830