(15-Acetyloxy-5,7,16-trihydroxy-2,10,14,14-tetramethyl-3-oxo-12-hexacyclo[8.4.2.01,11.02,6.04,13.06,11]hexadecanyl) acetate

Details

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Internal ID 523b04d9-0328-4880-87a3-be89e043da61
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name (15-acetyloxy-5,7,16-trihydroxy-2,10,14,14-tetramethyl-3-oxo-12-hexacyclo[8.4.2.01,11.02,6.04,13.06,11]hexadecanyl) acetate
SMILES (Canonical) CC(=O)OC1C2C3C(C45C16C(CCC4O)(C(C(C6(C2(C)C)C5(C3=O)C)OC(=O)C)O)C)O
SMILES (Isomeric) CC(=O)OC1C2C3C(C45C16C(CCC4O)(C(C(C6(C2(C)C)C5(C3=O)C)OC(=O)C)O)C)O
InChI InChI=1S/C24H32O8/c1-9(25)31-17-13-12-14(28)21(6)22(15(12)29)11(27)7-8-20(5)16(30)18(32-10(2)26)23(21,19(13,3)4)24(17,20)22/h11-13,15-18,27,29-30H,7-8H2,1-6H3
InChI Key RNUIVEADPQOFCE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H32O8
Molecular Weight 448.50 g/mol
Exact Mass 448.20971797 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.59
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (15-Acetyloxy-5,7,16-trihydroxy-2,10,14,14-tetramethyl-3-oxo-12-hexacyclo[8.4.2.01,11.02,6.04,13.06,11]hexadecanyl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9433 94.33%
Caco-2 - 0.6661 66.61%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6546 65.46%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8769 87.69%
OATP1B3 inhibitior + 0.9177 91.77%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior - 0.8262 82.62%
P-glycoprotein inhibitior - 0.5209 52.09%
P-glycoprotein substrate - 0.7815 78.15%
CYP3A4 substrate + 0.6390 63.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8277 82.77%
CYP3A4 inhibition - 0.6919 69.19%
CYP2C9 inhibition - 0.7315 73.15%
CYP2C19 inhibition - 0.7920 79.20%
CYP2D6 inhibition - 0.9490 94.90%
CYP1A2 inhibition - 0.7563 75.63%
CYP2C8 inhibition - 0.7505 75.05%
CYP inhibitory promiscuity - 0.9601 96.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6143 61.43%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.5195 51.95%
Skin corrosion - 0.8522 85.22%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5102 51.02%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5571 55.71%
skin sensitisation - 0.8134 81.34%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6391 63.91%
Acute Oral Toxicity (c) III 0.5104 51.04%
Estrogen receptor binding + 0.8318 83.18%
Androgen receptor binding + 0.6971 69.71%
Thyroid receptor binding + 0.6653 66.53%
Glucocorticoid receptor binding + 0.5382 53.82%
Aromatase binding - 0.5234 52.34%
PPAR gamma + 0.6347 63.47%
Honey bee toxicity - 0.8220 82.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9464 94.64%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.79% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.94% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 88.23% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.31% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.21% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.12% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 82.64% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.20% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.00% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.71% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.68% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.67% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.60% 82.50%
CHEMBL1871 P10275 Androgen Receptor 80.23% 96.43%

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 canadensis

Cross-Links

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PubChem 163008251
LOTUS LTS0154811
wikiData Q105241842