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15-Hydroxy-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]-3-methoxy-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 09ae820e-4da0-4527-a13d-b5677f816bcb
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name 15-hydroxy-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]-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H68O9/c1-11-20-27(2)23-29(4)39(47)33(8)41-31(6)35(49-10)26-42(51-41)36(43)24-30(5)40(50-42)32(7)38(46)28(3)21-18-16-14-12-13-15-17-19-22-34(48-9)25-37(44)45/h12-22,28-36,38-41,43,46-47H,11,23-26H2,1-10H3,(H,44,45)
InChI Key BOJZOFIRYFCWHX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O9
Molecular Weight 717.00 g/mol
Exact Mass 716.48633374 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.19
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-Hydroxy-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]-3-methoxy-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 + 0.9480 94.80%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5998 59.98%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8475 84.75%
OATP1B3 inhibitior + 0.8803 88.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8867 88.67%
P-glycoprotein inhibitior + 0.7052 70.52%
P-glycoprotein substrate + 0.6742 67.42%
CYP3A4 substrate + 0.7150 71.50%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.8274 82.74%
CYP2C9 inhibition - 0.9170 91.70%
CYP2C19 inhibition - 0.8395 83.95%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.9404 94.04%
CYP2C8 inhibition + 0.6048 60.48%
CYP inhibitory promiscuity - 0.9195 91.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5627 56.27%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9202 92.02%
Skin irritation - 0.6384 63.84%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7580 75.80%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5322 53.22%
skin sensitisation - 0.8024 80.24%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6939 69.39%
Acute Oral Toxicity (c) III 0.5556 55.56%
Estrogen receptor binding + 0.7282 72.82%
Androgen receptor binding + 0.6603 66.03%
Thyroid receptor binding + 0.5433 54.33%
Glucocorticoid receptor binding + 0.6607 66.07%
Aromatase binding - 0.5189 51.89%
PPAR gamma + 0.7242 72.42%
Honey bee toxicity - 0.6896 68.96%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9328 93.28%

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 98.74% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.45% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 97.15% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.77% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.59% 97.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.85% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.30% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.69% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 89.38% 90.17%
CHEMBL3776 Q14790 Caspase-8 88.88% 97.06%
CHEMBL226 P30542 Adenosine A1 receptor 88.13% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.40% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.85% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.65% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.98% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.90% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.76% 99.17%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 85.32% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.69% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 83.48% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.14% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.12% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.39% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 82.32% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.24% 96.77%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.30% 94.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.54% 95.71%

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 73025229
LOTUS LTS0063278
wikiData Q103816895