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[(1R,2R,3R,7R,10R,11R,14R)-10-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-14-yl] (2S)-2-butanoyloxybutanoate

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 14268fed-9e37-46cc-a2a0-a90d61e9fed5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1R,2R,3R,7R,10R,11R,14R)-10-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-14-yl] (2S)-2-butanoyloxybutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O8/c1-7-9-22(31)34-20(8-2)26(32)36-28(6)13-12-21-27(5,33)14-19(30)23-16(3)10-11-18(17(4)15-29)24(23)25(28)35-21/h17-18,20-21,23-25,29,33H,3,7-15H2,1-2,4-6H3/t17-,18+,20-,21+,23+,24+,25+,27+,28+/m0/s1
InChI Key HURFLECHLMMVAG-WGCSZQNASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O8
Molecular Weight 508.60 g/mol
Exact Mass 508.30361836 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.51
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3R,7R,10R,11R,14R)-10-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-14-yl] (2S)-2-butanoyloxybutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9632 96.32%
Caco-2 - 0.6933 69.33%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7508 75.08%
OATP2B1 inhibitior - 0.7120 71.20%
OATP1B1 inhibitior + 0.8103 81.03%
OATP1B3 inhibitior + 0.9071 90.71%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6433 64.33%
BSEP inhibitior + 0.7684 76.84%
P-glycoprotein inhibitior + 0.6475 64.75%
P-glycoprotein substrate + 0.5363 53.63%
CYP3A4 substrate + 0.6941 69.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8680 86.80%
CYP3A4 inhibition + 0.7228 72.28%
CYP2C9 inhibition - 0.8136 81.36%
CYP2C19 inhibition - 0.7864 78.64%
CYP2D6 inhibition - 0.9301 93.01%
CYP1A2 inhibition - 0.7651 76.51%
CYP2C8 inhibition + 0.5895 58.95%
CYP inhibitory promiscuity - 0.8841 88.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6997 69.97%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9234 92.34%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.6253 62.53%
Human Ether-a-go-go-Related Gene inhibition - 0.5995 59.95%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6696 66.96%
skin sensitisation - 0.8993 89.93%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5912 59.12%
Acute Oral Toxicity (c) III 0.6116 61.16%
Estrogen receptor binding + 0.7844 78.44%
Androgen receptor binding + 0.6742 67.42%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7878 78.78%
Aromatase binding + 0.6963 69.63%
PPAR gamma + 0.5949 59.49%
Honey bee toxicity - 0.8341 83.41%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9791 97.91%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.99% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.34% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.30% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.73% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.28% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 90.04% 91.19%
CHEMBL2581 P07339 Cathepsin D 88.66% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 88.57% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.49% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.44% 89.00%
CHEMBL1871 P10275 Androgen Receptor 88.32% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.16% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.56% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.41% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.13% 96.77%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.07% 82.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.98% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.66% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.46% 97.14%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.96% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.33% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 81.80% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.26% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.12% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.05% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.86% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.56% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.53% 93.03%
CHEMBL230 P35354 Cyclooxygenase-2 80.37% 89.63%

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 163015572
LOTUS LTS0254452
wikiData Q105033991