(2,3-Diacetyloxy-7-hydroxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-10-yl) acetate

Details

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Internal ID 5c9d7479-8cf2-4a38-8c87-1b3be3df7b91
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name (2,3-diacetyloxy-7-hydroxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-10-yl) acetate
SMILES (Canonical) CC(=O)OC1C2CC(=O)C3(C(C2(C)C)(O3)C(C(C4(C1C(=C)C(CC4)O)C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CC(=O)OC1C2CC(=O)C3(C(C2(C)C)(O3)C(C(C4(C1C(=C)C(CC4)O)C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C26H36O9/c1-12-17(30)9-10-24(7)19(12)20(32-13(2)27)16-11-18(31)25(8)26(35-25,23(16,5)6)22(34-15(4)29)21(24)33-14(3)28/h16-17,19-22,30H,1,9-11H2,2-8H3
InChI Key ADGXUPJIZKJROL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H36O9
Molecular Weight 492.60 g/mol
Exact Mass 492.23593272 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,3-Diacetyloxy-7-hydroxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-10-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9869 98.69%
Caco-2 - 0.6458 64.58%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6414 64.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8623 86.23%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.7162 71.62%
P-glycoprotein substrate - 0.8465 84.65%
CYP3A4 substrate + 0.6737 67.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8468 84.68%
CYP3A4 inhibition + 0.5725 57.25%
CYP2C9 inhibition - 0.7824 78.24%
CYP2C19 inhibition - 0.7818 78.18%
CYP2D6 inhibition - 0.9097 90.97%
CYP1A2 inhibition - 0.8003 80.03%
CYP2C8 inhibition - 0.7149 71.49%
CYP inhibitory promiscuity - 0.9510 95.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9543 95.43%
Carcinogenicity (trinary) Non-required 0.6215 62.15%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.8773 87.73%
Skin irritation - 0.5916 59.16%
Skin corrosion - 0.8942 89.42%
Ames mutagenesis - 0.6128 61.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4871 48.71%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5017 50.17%
skin sensitisation - 0.6517 65.17%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5649 56.49%
Acute Oral Toxicity (c) III 0.5250 52.50%
Estrogen receptor binding + 0.8111 81.11%
Androgen receptor binding + 0.7304 73.04%
Thyroid receptor binding + 0.5394 53.94%
Glucocorticoid receptor binding + 0.7568 75.68%
Aromatase binding + 0.6620 66.20%
PPAR gamma + 0.7359 73.59%
Honey bee toxicity - 0.8182 81.82%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9817 98.17%

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 95.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.91% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.94% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 91.03% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.21% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.86% 94.45%
CHEMBL2581 P07339 Cathepsin D 86.74% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.74% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.64% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.98% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.37% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.36% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.62% 93.04%
CHEMBL1951 P21397 Monoamine oxidase A 81.53% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.09% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.04% 95.50%

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.
Taxus cuspidata

Cross-Links

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PubChem 162924034
LOTUS LTS0145286
wikiData Q104909569