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3,15-Dihydroxy-16-[11-hydroxy-2-(3-hydroxy-4,6-dimethylnon-6-en-2-yl)-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

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 fbf30012-9d94-4737-8733-46d49030a844
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name 3,15-dihydroxy-16-[11-hydroxy-2-(3-hydroxy-4,6-dimethylnon-6-en-2-yl)-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H66O9/c1-10-19-26(2)22-28(4)38(47)32(8)40-30(6)34(48-9)25-41(50-40)35(43)23-29(5)39(49-41)31(7)37(46)27(3)20-17-15-13-11-12-14-16-18-21-33(42)24-36(44)45/h11-21,27-35,37-40,42-43,46-47H,10,22-25H2,1-9H3,(H,44,45)
InChI Key CCNZRRLPQFFUNQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O9
Molecular Weight 703.00 g/mol
Exact Mass 702.47068368 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.54
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,15-Dihydroxy-16-[11-hydroxy-2-(3-hydroxy-4,6-dimethylnon-6-en-2-yl)-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8900 89.00%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5395 53.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8526 85.26%
OATP1B3 inhibitior + 0.8875 88.75%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8611 86.11%
P-glycoprotein inhibitior + 0.6828 68.28%
P-glycoprotein substrate + 0.6184 61.84%
CYP3A4 substrate + 0.7108 71.08%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.8075 80.75%
CYP2C9 inhibition - 0.9104 91.04%
CYP2C19 inhibition - 0.8331 83.31%
CYP2D6 inhibition - 0.9272 92.72%
CYP1A2 inhibition - 0.9469 94.69%
CYP2C8 inhibition + 0.5895 58.95%
CYP inhibitory promiscuity - 0.9015 90.15%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5776 57.76%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9221 92.21%
Skin irritation - 0.6434 64.34%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7655 76.55%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5572 55.72%
skin sensitisation - 0.8048 80.48%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7302 73.02%
Acute Oral Toxicity (c) III 0.5531 55.31%
Estrogen receptor binding + 0.7432 74.32%
Androgen receptor binding + 0.6523 65.23%
Thyroid receptor binding + 0.5315 53.15%
Glucocorticoid receptor binding + 0.6580 65.80%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7084 70.84%
Honey bee toxicity - 0.7025 70.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6151 61.51%
Fish aquatic toxicity + 0.9179 91.79%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.59% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.91% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 97.44% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.92% 90.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.81% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.97% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.51% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.05% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.78% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.48% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.84% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.57% 96.47%
CHEMBL3776 Q14790 Caspase-8 88.03% 97.06%
CHEMBL3401 O75469 Pregnane X receptor 86.99% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.50% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.39% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.24% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.21% 95.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.94% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.81% 97.14%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.54% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.06% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.57% 96.77%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.34% 99.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.30% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.50% 94.62%
CHEMBL226 P30542 Adenosine A1 receptor 81.25% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.19% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163081565
LOTUS LTS0255399
wikiData Q103817545