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(2R,5R)-5-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2-(2-hydroxypropan-2-yl)-5-methyloxolan-3-one

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 bd99fdef-1465-4f59-b575-bb94c355f353
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (2R,5R)-5-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2-(2-hydroxypropan-2-yl)-5-methyloxolan-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40O6/c1-18(9-8-12-28(6)17-24(31)26(34-28)27(4,5)32)13-22(29)14-19(2)10-11-21-16-23(30)15-20(3)25(21)33-7/h10,13,15-16,26,30,32H,8-9,11-12,14,17H2,1-7H3/b18-13-,19-10+/t26-,28+/m0/s1
InChI Key NOLBKOFZJOKNIL-YMFODIMWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O6
Molecular Weight 472.60 g/mol
Exact Mass 472.28248899 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.16
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,5R)-5-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2-(2-hydroxypropan-2-yl)-5-methyloxolan-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9793 97.93%
Caco-2 - 0.6455 64.55%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8446 84.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8771 87.71%
OATP1B3 inhibitior + 0.9017 90.17%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6314 63.14%
BSEP inhibitior + 0.8599 85.99%
P-glycoprotein inhibitior + 0.7299 72.99%
P-glycoprotein substrate + 0.6209 62.09%
CYP3A4 substrate + 0.6912 69.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8224 82.24%
CYP3A4 inhibition + 0.5117 51.17%
CYP2C9 inhibition - 0.5567 55.67%
CYP2C19 inhibition + 0.5900 59.00%
CYP2D6 inhibition - 0.8652 86.52%
CYP1A2 inhibition + 0.7339 73.39%
CYP2C8 inhibition + 0.6708 67.08%
CYP inhibitory promiscuity - 0.5455 54.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8639 86.39%
Carcinogenicity (trinary) Non-required 0.6257 62.57%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9278 92.78%
Skin irritation - 0.7118 71.18%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7751 77.51%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7788 77.88%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7954 79.54%
Acute Oral Toxicity (c) III 0.3258 32.58%
Estrogen receptor binding + 0.7858 78.58%
Androgen receptor binding + 0.6092 60.92%
Thyroid receptor binding + 0.6756 67.56%
Glucocorticoid receptor binding + 0.7496 74.96%
Aromatase binding + 0.7904 79.04%
PPAR gamma + 0.7146 71.46%
Honey bee toxicity - 0.7943 79.43%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9932 99.32%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.88% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.59% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 94.81% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.76% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.82% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.04% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.80% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 91.55% 85.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.86% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.66% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.00% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.90% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.20% 96.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.01% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.00% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.50% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.06% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.82% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.59% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.12% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.09% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.51% 95.89%
CHEMBL2535 P11166 Glucose transporter 81.03% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.28% 97.09%

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 162817091
LOTUS LTS0030179
wikiData Q105182621