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[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

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 22e0adf0-c9ae-4092-a1cd-a0d6b959c54a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES (Canonical) CC1=C2C(=O)C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C
SMILES (Isomeric) CC1=C2C(=O)C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C
InChI InChI=1S/C29H34O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,22,24,31-32,36H,11-13H2,1-5H3/t17-,18-,19+,22-,24-,27+,28-,29+/m0/s1
InChI Key UEDMLPVUDFCAQM-AIAPYDQCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O10
Molecular Weight 542.60 g/mol
Exact Mass 542.21519728 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 - 0.6923 69.23%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7583 75.83%
OATP2B1 inhibitior - 0.8509 85.09%
OATP1B1 inhibitior + 0.8185 81.85%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6199 61.99%
P-glycoprotein inhibitior + 0.7629 76.29%
P-glycoprotein substrate + 0.7523 75.23%
CYP3A4 substrate + 0.7116 71.16%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.8945 89.45%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.7624 76.24%
CYP2C19 inhibition - 0.8309 83.09%
CYP2D6 inhibition - 0.8764 87.64%
CYP1A2 inhibition - 0.7292 72.92%
CYP2C8 inhibition + 0.8054 80.54%
CYP inhibitory promiscuity - 0.8651 86.51%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4468 44.68%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.6618 66.18%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8225 82.25%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.5359 53.59%
skin sensitisation - 0.7239 72.39%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5482 54.82%
Acute Oral Toxicity (c) III 0.6075 60.75%
Estrogen receptor binding + 0.7748 77.48%
Androgen receptor binding + 0.7059 70.59%
Thyroid receptor binding + 0.5885 58.85%
Glucocorticoid receptor binding + 0.6930 69.30%
Aromatase binding + 0.6519 65.19%
PPAR gamma + 0.6519 65.19%
Honey bee toxicity - 0.7422 74.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9885 98.85%

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
CHEMBL2581 P07339 Cathepsin D 96.57% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.97% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.10% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.70% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 93.11% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.86% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.99% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.78% 97.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 88.71% 87.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.32% 94.62%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.69% 81.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.65% 89.44%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.14% 83.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.88% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 86.61% 91.19%
CHEMBL5028 O14672 ADAM10 86.52% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.07% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.86% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.84% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.21% 97.14%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.84% 90.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.47% 82.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.94% 96.95%

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 sumatrana
Taxus wallichiana

Cross-Links

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PubChem 15812759
LOTUS LTS0242398
wikiData Q104399549