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(5,9-Diacetyloxy-2,6,10-trimethyl-16-oxo-14-phenyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12(17),13-trien-6-yl)methyl acetate

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 748258b2-dc46-44e3-891a-35a113277d70
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives
IUPAC Name (5,9-diacetyloxy-2,6,10-trimethyl-16-oxo-14-phenyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12(17),13-trien-6-yl)methyl acetate
SMILES (Canonical) CC(=O)OCC1(C(CCC2(C1CC(C3(C2=CC4=C(O3)C=C(OC4=O)C5=CC=CC=C5)C)OC(=O)C)C)OC(=O)C)C
SMILES (Isomeric) CC(=O)OCC1(C(CCC2(C1CC(C3(C2=CC4=C(O3)C=C(OC4=O)C5=CC=CC=C5)C)OC(=O)C)C)OC(=O)C)C
InChI InChI=1S/C32H36O9/c1-18(33)37-17-31(5)25-16-28(39-20(3)35)32(6)26(30(25,4)13-12-27(31)38-19(2)34)14-22-24(41-32)15-23(40-29(22)36)21-10-8-7-9-11-21/h7-11,14-15,25,27-28H,12-13,16-17H2,1-6H3
InChI Key SJMDSTIELKWUKQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36O9
Molecular Weight 564.60 g/mol
Exact Mass 564.23593272 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5,9-Diacetyloxy-2,6,10-trimethyl-16-oxo-14-phenyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12(17),13-trien-6-yl)methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9862 98.62%
Caco-2 - 0.7390 73.90%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8850 88.50%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8485 84.85%
OATP1B3 inhibitior + 0.8046 80.46%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9959 99.59%
P-glycoprotein inhibitior + 0.9132 91.32%
P-glycoprotein substrate - 0.5895 58.95%
CYP3A4 substrate + 0.6908 69.08%
CYP2C9 substrate - 0.5886 58.86%
CYP2D6 substrate - 0.8601 86.01%
CYP3A4 inhibition - 0.6734 67.34%
CYP2C9 inhibition - 0.8505 85.05%
CYP2C19 inhibition - 0.8120 81.20%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.6872 68.72%
CYP2C8 inhibition + 0.8171 81.71%
CYP inhibitory promiscuity - 0.5432 54.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6328 63.28%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8947 89.47%
Skin irritation - 0.7491 74.91%
Skin corrosion - 0.9576 95.76%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8580 85.80%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5516 55.16%
skin sensitisation - 0.8849 88.49%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7437 74.37%
Acute Oral Toxicity (c) I 0.3890 38.90%
Estrogen receptor binding + 0.8299 82.99%
Androgen receptor binding + 0.7633 76.33%
Thyroid receptor binding + 0.6425 64.25%
Glucocorticoid receptor binding + 0.8641 86.41%
Aromatase binding + 0.7118 71.18%
PPAR gamma + 0.7503 75.03%
Honey bee toxicity - 0.7595 75.95%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
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 99.27% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.77% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.76% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.01% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.92% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.93% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.45% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.75% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.27% 96.09%
CHEMBL5028 O14672 ADAM10 88.76% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 88.01% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.72% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.71% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.17% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.04% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.93% 94.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.72% 92.62%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.46% 91.65%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.68% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.49% 82.69%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.07% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.58% 91.19%

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 162815470
LOTUS LTS0045345
wikiData Q104197356