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methyl (2R,5S,6R,8R,11S,14R,15S,22S,25S,28S,31R)-2,5,8,11,14,19,28-heptamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-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 3c7bd7d8-198b-4966-a658-16e73a05b395
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name methyl (2R,5S,6R,8R,11S,14R,15S,22S,25S,28S,31R)-2,5,8,11,14,19,28-heptamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H60O4/c1-25(2)28-12-11-26(3)30-22-33-38(31(30)21-28)48-37-27(4)29-13-14-35-42(7,32(29)23-34(37)47-33)18-20-44(9)36-24-41(6,39(45)46-10)16-15-40(36,5)17-19-43(35,44)8/h13-14,23,26,28,33,35-36,38H,1,11-12,15-22,24H2,2-10H3/t26-,28-,33+,35+,36+,38-,40+,41+,42-,43+,44-/m0/s1
InChI Key ITLXHOVSLXBNMU-QYAMMUGBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H60O4
Molecular Weight 652.90 g/mol
Exact Mass 652.44916039 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 11.50
Atomic LogP (AlogP) 10.70
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2R,5S,6R,8R,11S,14R,15S,22S,25S,28S,31R)-2,5,8,11,14,19,28-heptamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.7762 77.62%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6854 68.54%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8483 84.83%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9890 98.90%
P-glycoprotein inhibitior + 0.8397 83.97%
P-glycoprotein substrate + 0.6586 65.86%
CYP3A4 substrate + 0.7213 72.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7736 77.36%
CYP3A4 inhibition - 0.6478 64.78%
CYP2C9 inhibition - 0.7717 77.17%
CYP2C19 inhibition - 0.6195 61.95%
CYP2D6 inhibition - 0.8883 88.83%
CYP1A2 inhibition - 0.5111 51.11%
CYP2C8 inhibition + 0.7555 75.55%
CYP inhibitory promiscuity - 0.6358 63.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6502 65.02%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.7143 71.43%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7882 78.82%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6051 60.51%
skin sensitisation - 0.7892 78.92%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.5954 59.54%
Acute Oral Toxicity (c) III 0.4208 42.08%
Estrogen receptor binding + 0.7915 79.15%
Androgen receptor binding + 0.7557 75.57%
Thyroid receptor binding + 0.6050 60.50%
Glucocorticoid receptor binding + 0.8097 80.97%
Aromatase binding + 0.7491 74.91%
PPAR gamma + 0.6842 68.42%
Honey bee toxicity - 0.6591 65.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.36% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.49% 92.94%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.96% 94.80%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 92.33% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.26% 99.23%
CHEMBL233 P35372 Mu opioid receptor 91.89% 97.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.82% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.33% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.26% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.76% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.76% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.07% 96.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.73% 91.07%
CHEMBL240 Q12809 HERG 84.24% 89.76%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.82% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.46% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.71% 82.38%
CHEMBL2581 P07339 Cathepsin D 81.62% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.05% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.47% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 80.22% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.21% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.18% 94.00%

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 162883514
LOTUS LTS0246033
wikiData Q105120121