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Methyl 11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate

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 d59a30dd-5f08-48ae-9076-5aff6523bbca
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name methyl 11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate
SMILES (Canonical) CC12CCC(C(C1CC3(C(=C)C2(C(=O)C(C3=O)(C)O)C(=O)OC)C)(C)CCC(=O)OC)C(C)(C)O
SMILES (Isomeric) CC12CCC(C(C1CC3(C(=C)C2(C(=O)C(C3=O)(C)O)C(=O)OC)C)(C)CCC(=O)OC)C(C)(C)O
InChI InChI=1S/C27H40O8/c1-15-24(5)14-17-23(4,12-11-18(28)34-8)16(22(2,3)32)10-13-25(17,6)27(15,21(31)35-9)20(30)26(7,33)19(24)29/h16-17,32-33H,1,10-14H2,2-9H3
InChI Key JRXXIWDNTKRQEY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O8
Molecular Weight 492.60 g/mol
Exact Mass 492.27231823 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.78
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9800 98.00%
Caco-2 - 0.5574 55.74%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8243 82.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8615 86.15%
OATP1B3 inhibitior - 0.5000 50.00%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.4693 46.93%
P-glycoprotein inhibitior - 0.4862 48.62%
P-glycoprotein substrate - 0.5065 50.65%
CYP3A4 substrate + 0.6808 68.08%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.8730 87.30%
CYP3A4 inhibition - 0.6792 67.92%
CYP2C9 inhibition - 0.7723 77.23%
CYP2C19 inhibition - 0.7680 76.80%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.7629 76.29%
CYP2C8 inhibition + 0.6075 60.75%
CYP inhibitory promiscuity - 0.9145 91.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9563 95.63%
Carcinogenicity (trinary) Non-required 0.6995 69.95%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8636 86.36%
Skin irritation - 0.5372 53.72%
Skin corrosion - 0.9594 95.94%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6697 66.97%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6176 61.76%
skin sensitisation - 0.7393 73.93%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6614 66.14%
Acute Oral Toxicity (c) III 0.3770 37.70%
Estrogen receptor binding + 0.6565 65.65%
Androgen receptor binding + 0.6607 66.07%
Thyroid receptor binding + 0.6373 63.73%
Glucocorticoid receptor binding + 0.6485 64.85%
Aromatase binding + 0.7447 74.47%
PPAR gamma + 0.5972 59.72%
Honey bee toxicity - 0.7309 73.09%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.39% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.01% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.04% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.81% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 90.53% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.51% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.46% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.73% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.51% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.08% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.98% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.88% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.54% 93.03%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.98% 94.97%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.73% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.76% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.17% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.60% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 80.53% 92.50%

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 162867777
LOTUS LTS0071460
wikiData Q105134171