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[2,4,9,11-Tetraacetyloxy-15-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-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 10019cc3-4651-4bcd-b4e1-858cfe5d807f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [2,4,9,11-tetraacetyloxy-15-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)CC(C5=CC=CC=C5)N(C)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6
SMILES (Isomeric) CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)CC(C5=CC=CC=C5)N(C)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6
InChI InChI=1S/C46H57NO14/c1-25-33(59-36(52)21-32(47(9)10)30-17-13-11-14-18-30)23-46(54)41(58-28(4)50)39-44(8,34(56-26(2)48)22-35-45(39,24-55-35)61-29(5)51)40(57-27(3)49)38(37(25)43(46,6)7)60-42(53)31-19-15-12-16-20-31/h11-20,32-35,38-41,54H,21-24H2,1-10H3
InChI Key QSFNPGPZKAEJTK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H57NO14
Molecular Weight 847.90 g/mol
Exact Mass 847.37790549 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.83
H-Bond Acceptor 15
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,4,9,11-Tetraacetyloxy-15-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-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 + 0.9730 97.30%
Caco-2 - 0.8457 84.57%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6541 65.41%
OATP2B1 inhibitior - 0.5906 59.06%
OATP1B1 inhibitior + 0.7850 78.50%
OATP1B3 inhibitior + 0.9202 92.02%
MATE1 inhibitior - 0.8820 88.20%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9906 99.06%
P-glycoprotein inhibitior + 0.8381 83.81%
P-glycoprotein substrate + 0.7846 78.46%
CYP3A4 substrate + 0.7303 73.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7689 76.89%
CYP3A4 inhibition + 0.5823 58.23%
CYP2C9 inhibition - 0.8582 85.82%
CYP2C19 inhibition - 0.8280 82.80%
CYP2D6 inhibition - 0.8783 87.83%
CYP1A2 inhibition - 0.7925 79.25%
CYP2C8 inhibition + 0.8481 84.81%
CYP inhibitory promiscuity - 0.9409 94.09%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.4283 42.83%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.7592 75.92%
Skin corrosion - 0.9343 93.43%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7033 70.33%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5474 54.74%
skin sensitisation - 0.8144 81.44%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6473 64.73%
Acute Oral Toxicity (c) III 0.5785 57.85%
Estrogen receptor binding + 0.8122 81.22%
Androgen receptor binding + 0.7599 75.99%
Thyroid receptor binding + 0.6610 66.10%
Glucocorticoid receptor binding + 0.7994 79.94%
Aromatase binding + 0.6343 63.43%
PPAR gamma + 0.7992 79.92%
Honey bee toxicity - 0.6035 60.35%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9821 98.21%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.62% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.28% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.31% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.70% 86.33%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 93.53% 89.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.76% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.99% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.91% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 91.77% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.15% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.75% 95.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.46% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.43% 99.17%
CHEMBL5028 O14672 ADAM10 88.97% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.42% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.64% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.53% 94.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.28% 96.47%
CHEMBL2535 P11166 Glucose transporter 84.50% 98.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.74% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.52% 96.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.20% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.15% 99.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.70% 89.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.41% 89.00%

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.
Picrasma quassioides
Taxus cuspidata

Cross-Links

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PubChem 75013131
LOTUS LTS0116166
wikiData Q105202460