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(4,5-Diacetyloxy-3,12,13-trihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate

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 735ef9b2-4f6b-4d6c-890b-7a5a4c7cca22
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name (4,5-diacetyloxy-3,12,13-trihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46O10/c1-9-10-19(32)38-27(7)12-11-18(31)26(6,33)13-17-22-21(24(27)37-17)20(14(2)3)23(35-15(4)29)25(28(22,8)34)36-16(5)30/h14,17-18,20-25,31,33-34H,9-13H2,1-8H3
InChI Key JTQVAPBCNOBYPM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O10
Molecular Weight 542.70 g/mol
Exact Mass 542.30909766 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.28
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4,5-Diacetyloxy-3,12,13-trihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9660 96.60%
Caco-2 - 0.7300 73.00%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7687 76.87%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8567 85.67%
OATP1B3 inhibitior + 0.8679 86.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8960 89.60%
P-glycoprotein inhibitior + 0.6791 67.91%
P-glycoprotein substrate + 0.5254 52.54%
CYP3A4 substrate + 0.6820 68.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition + 0.6993 69.93%
CYP2C9 inhibition - 0.7038 70.38%
CYP2C19 inhibition - 0.6420 64.20%
CYP2D6 inhibition - 0.9574 95.74%
CYP1A2 inhibition - 0.7169 71.69%
CYP2C8 inhibition + 0.4551 45.51%
CYP inhibitory promiscuity - 0.9530 95.30%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6692 66.92%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9270 92.70%
Skin irritation - 0.5300 53.00%
Skin corrosion - 0.8957 89.57%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5450 54.50%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5354 53.54%
skin sensitisation - 0.8693 86.93%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5348 53.48%
Acute Oral Toxicity (c) II 0.2922 29.22%
Estrogen receptor binding + 0.7604 76.04%
Androgen receptor binding + 0.5370 53.70%
Thyroid receptor binding - 0.4941 49.41%
Glucocorticoid receptor binding + 0.6186 61.86%
Aromatase binding + 0.6836 68.36%
PPAR gamma + 0.6119 61.19%
Honey bee toxicity - 0.7438 74.38%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9815 98.15%

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 98.55% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.30% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.40% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.59% 85.14%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 94.95% 82.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.76% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 93.73% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 92.06% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.53% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.44% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.98% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 90.02% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.84% 92.62%
CHEMBL204 P00734 Thrombin 89.17% 96.01%
CHEMBL5255 O00206 Toll-like receptor 4 89.07% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.30% 97.09%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 87.78% 92.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.02% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.90% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.88% 82.69%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.66% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.61% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 85.25% 98.03%
CHEMBL255 P29275 Adenosine A2b receptor 84.98% 98.59%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.62% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.50% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.19% 97.14%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.03% 97.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.66% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.96% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.90% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.74% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.62% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.37% 95.89%
CHEMBL1871 P10275 Androgen Receptor 80.82% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.02% 92.94%

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 74941666
LOTUS LTS0104012
wikiData Q105134947