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(3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-hydroxy-16-[(2R,3S,4R,6R,8S,9S,11R)-11-hydroxy-2-[(E,2R,3R,4R)-3-hydroxy-4,6-dimethyloct-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 aa45825f-5ebf-4621-b3f6-b8470a9da1c5
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name (3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-hydroxy-16-[(2R,3S,4R,6R,8S,9S,11R)-11-hydroxy-2-[(E,2R,3R,4R)-3-hydroxy-4,6-dimethyloct-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/C41H66O9/c1-11-26(2)22-28(4)38(46)32(8)40-30(6)34(48-10)25-41(50-40)35(42)23-29(5)39(49-41)31(7)37(45)27(3)20-18-16-14-12-13-15-17-19-21-33(47-9)24-36(43)44/h11-21,27-35,37-40,42,45-46H,22-25H2,1-10H3,(H,43,44)/b13-12-,16-14+,17-15+,20-18-,21-19-,26-11+/t27-,28+,29-,30-,31-,32+,33+,34+,35+,37-,38+,39-,40-,41+/m0/s1
InChI Key AFMLAWKHRYYCHM-XPOHZFOPSA-N
Popularity 2 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) 135.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.80
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-hydroxy-16-[(2R,3S,4R,6R,8S,9S,11R)-11-hydroxy-2-[(E,2R,3R,4R)-3-hydroxy-4,6-dimethyloct-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 + 0.9117 91.17%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6203 62.03%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8511 85.11%
OATP1B3 inhibitior + 0.8644 86.44%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8832 88.32%
P-glycoprotein inhibitior + 0.7013 70.13%
P-glycoprotein substrate + 0.6357 63.57%
CYP3A4 substrate + 0.7064 70.64%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.8858 88.58%
CYP2C9 inhibition - 0.9349 93.49%
CYP2C19 inhibition - 0.8923 89.23%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.9393 93.93%
CYP2C8 inhibition + 0.5249 52.49%
CYP inhibitory promiscuity - 0.9464 94.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5657 56.57%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9206 92.06%
Skin irritation - 0.6327 63.27%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7423 74.23%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8049 80.49%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5961 59.61%
Acute Oral Toxicity (c) III 0.5018 50.18%
Estrogen receptor binding + 0.7206 72.06%
Androgen receptor binding + 0.6488 64.88%
Thyroid receptor binding + 0.5564 55.64%
Glucocorticoid receptor binding + 0.6474 64.74%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7251 72.51%
Honey bee toxicity - 0.7061 70.61%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9065 90.65%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.00% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.65% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.54% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.69% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 94.26% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.84% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.74% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.49% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.25% 95.89%
CHEMBL3776 Q14790 Caspase-8 86.96% 97.06%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.04% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.16% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 84.86% 90.17%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.48% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.16% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 82.91% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.71% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.08% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.31% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.70% 97.25%

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 163185064
LOTUS LTS0184164
wikiData Q104911333