(4,9,11,12-Tetraacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate

Details

Top
Internal ID cf33382f-0676-4cbb-95cc-1701d7fe23c5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name (4,9,11,12-tetraacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C35H44O13/c1-17-23(40)15-35(42)30(47-31(41)22-12-10-9-11-13-22)28-33(8,24(44-18(2)36)14-25-34(28,16-43-25)48-21(5)39)29(46-20(4)38)27(45-19(3)37)26(17)32(35,6)7/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3
InChI Key VKVONEINAKWUDS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H44O13
Molecular Weight 672.70 g/mol
Exact Mass 672.27819145 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (4,9,11,12-Tetraacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 - 0.7906 79.06%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7583 75.83%
OATP2B1 inhibitior - 0.7204 72.04%
OATP1B1 inhibitior + 0.8375 83.75%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9235 92.35%
P-glycoprotein inhibitior + 0.8472 84.72%
P-glycoprotein substrate + 0.7356 73.56%
CYP3A4 substrate + 0.7105 71.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
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 + 0.8640 86.40%
CYP inhibitory promiscuity - 0.8651 86.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4468 44.68%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.8934 89.34%
Skin irritation - 0.6618 66.18%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6670 66.70%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5233 52.33%
skin sensitisation - 0.7239 72.39%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5728 57.28%
Acute Oral Toxicity (c) III 0.6075 60.75%
Estrogen receptor binding + 0.8084 80.84%
Androgen receptor binding + 0.7285 72.85%
Thyroid receptor binding + 0.5839 58.39%
Glucocorticoid receptor binding + 0.7317 73.17%
Aromatase binding + 0.6781 67.81%
PPAR gamma + 0.7460 74.60%
Honey bee toxicity - 0.6635 66.35%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5545 55.45%
Fish aquatic toxicity + 0.9885 98.85%

Targets

Top

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.89% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.20% 90.17%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 93.87% 81.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.19% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.12% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.03% 95.50%
CHEMBL5028 O14672 ADAM10 89.00% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.82% 95.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.98% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.75% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 87.66% 91.49%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.35% 87.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.09% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.95% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.42% 94.08%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.69% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 84.66% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.45% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.72% 83.00%
CHEMBL4208 P20618 Proteasome component C5 81.64% 90.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.18% 89.44%

Plants that contains it

Top
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 wallichiana

Cross-Links

Top
PubChem 162800984
LOTUS LTS0114701
wikiData Q105288125