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16-[4,11-Dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-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 0b969ff9-129a-4ab9-9add-f42533034b43
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H64O9/c1-10-25(2)21-27(4)37(46)31(8)39-29(6)33(41)24-40(49-39)34(42)22-28(5)38(48-40)30(7)36(45)26(3)19-17-15-13-11-12-14-16-18-20-32(47-9)23-35(43)44/h10-20,26-34,36-39,41-42,45-46H,21-24H2,1-9H3,(H,43,44)
InChI Key WIONURARAAVKLU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O9
Molecular Weight 688.90 g/mol
Exact Mass 688.45503361 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.15
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[4,11-Dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-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 - 0.8674 86.74%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6203 62.03%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8561 85.61%
OATP1B3 inhibitior + 0.8644 86.44%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8255 82.55%
P-glycoprotein inhibitior + 0.6852 68.52%
P-glycoprotein substrate + 0.6042 60.42%
CYP3A4 substrate + 0.6989 69.89%
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 + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9464 94.64%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5657 56.57%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9210 92.10%
Skin irritation - 0.6327 63.27%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7346 73.46%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5575 55.75%
skin sensitisation - 0.8049 80.49%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6195 61.95%
Acute Oral Toxicity (c) III 0.5018 50.18%
Estrogen receptor binding + 0.7144 71.44%
Androgen receptor binding + 0.6354 63.54%
Thyroid receptor binding + 0.5300 53.00%
Glucocorticoid receptor binding + 0.6497 64.97%
Aromatase binding - 0.5206 52.06%
PPAR gamma + 0.7061 70.61%
Honey bee toxicity - 0.7561 75.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7200 72.00%
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 99.34% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.70% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.19% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.61% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 94.29% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.89% 96.95%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 90.46% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.56% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.86% 95.50%
CHEMBL3776 Q14790 Caspase-8 86.80% 97.06%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.93% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.85% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 84.65% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.60% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 83.91% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.78% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.56% 96.47%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.33% 97.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.80% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.57% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.22% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 81.79% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.29% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.86% 99.17%

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 163068604
LOTUS LTS0152988
wikiData Q104200253