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11-(Hydroxymethyl)-6-methyl-5-(6-methylheptan-2-yl)-9-oxatetracyclo[8.8.0.02,6.011,16]octadec-1(10)-ene-13,14,17-triol

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 6850ed46-88e4-409b-a731-f3a79bb9c7cb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 11-(hydroxymethyl)-6-methyl-5-(6-methylheptan-2-yl)-9-oxatetracyclo[8.8.0.02,6.011,16]octadec-1(10)-ene-13,14,17-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H46O5/c1-16(2)6-5-7-17(3)19-8-9-20-18-12-22(29)21-13-23(30)24(31)14-27(21,15-28)25(18)32-11-10-26(19,20)4/h16-17,19-24,28-31H,5-15H2,1-4H3
InChI Key LIGGIJKUULDUQF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O5
Molecular Weight 450.70 g/mol
Exact Mass 450.33452456 g/mol
Topological Polar Surface Area (TPSA) 90.20 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.03
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-(Hydroxymethyl)-6-methyl-5-(6-methylheptan-2-yl)-9-oxatetracyclo[8.8.0.02,6.011,16]octadec-1(10)-ene-13,14,17-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9666 96.66%
Caco-2 - 0.6203 62.03%
Blood Brain Barrier + 0.6135 61.35%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6681 66.81%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.8746 87.46%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.6608 66.08%
BSEP inhibitior - 0.4522 45.22%
P-glycoprotein inhibitior - 0.6602 66.02%
P-glycoprotein substrate + 0.5856 58.56%
CYP3A4 substrate + 0.6681 66.81%
CYP2C9 substrate - 0.6141 61.41%
CYP2D6 substrate - 0.7292 72.92%
CYP3A4 inhibition - 0.8727 87.27%
CYP2C9 inhibition - 0.7989 79.89%
CYP2C19 inhibition - 0.8260 82.60%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.8658 86.58%
CYP2C8 inhibition - 0.6494 64.94%
CYP inhibitory promiscuity - 0.9329 93.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5900 59.00%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9288 92.88%
Skin irritation - 0.5893 58.93%
Skin corrosion - 0.9455 94.55%
Ames mutagenesis - 0.6678 66.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4645 46.45%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6100 61.00%
skin sensitisation - 0.8583 85.83%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7727 77.27%
Acute Oral Toxicity (c) III 0.5781 57.81%
Estrogen receptor binding + 0.7202 72.02%
Androgen receptor binding + 0.7454 74.54%
Thyroid receptor binding + 0.5913 59.13%
Glucocorticoid receptor binding + 0.7216 72.16%
Aromatase binding + 0.6423 64.23%
PPAR gamma - 0.5139 51.39%
Honey bee toxicity - 0.8413 84.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6355 63.55%
Fish aquatic toxicity + 0.9485 94.85%

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 97.48% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.96% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.44% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 94.82% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 93.35% 90.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.11% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.95% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.66% 85.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.98% 92.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.77% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.16% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 89.63% 98.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.04% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.57% 85.31%
CHEMBL238 Q01959 Dopamine transporter 87.53% 95.88%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.00% 89.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.53% 93.56%
CHEMBL2581 P07339 Cathepsin D 86.35% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 85.10% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.84% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.10% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.08% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.37% 95.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.37% 98.05%
CHEMBL236 P41143 Delta opioid receptor 81.28% 99.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.25% 90.71%
CHEMBL1977 P11473 Vitamin D receptor 80.69% 99.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.63% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.23% 98.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.04% 85.11%

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 85260419
LOTUS LTS0135958
wikiData Q105152169