(7,9,10,13-Tetraacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate

Details

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Internal ID 1033dca2-2ec0-4f4a-ae87-7569823cef3a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name (7,9,10,13-tetraacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC(C(=C)C3CC(C2(C)C)(CC1OC(=O)C)O)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1=C2C(C(C3(C(CC(C(=C)C3CC(C2(C)C)(CC1OC(=O)C)O)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C37H46O11/c1-20-27-18-37(43)19-29(44-22(3)38)21(2)32(35(37,7)8)33(46-24(5)40)34(47-25(6)41)36(27,9)30(45-23(4)39)17-28(20)48-31(42)16-15-26-13-11-10-12-14-26/h10-16,27-30,33-34,43H,1,17-19H2,2-9H3
InChI Key JXEOWCLOUFWNAU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H46O11
Molecular Weight 666.80 g/mol
Exact Mass 666.30401228 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7,9,10,13-Tetraacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 - 0.8238 82.38%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7790 77.90%
OATP2B1 inhibitior - 0.5785 57.85%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior + 0.8022 80.22%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9743 97.43%
P-glycoprotein inhibitior + 0.8662 86.62%
P-glycoprotein substrate + 0.5319 53.19%
CYP3A4 substrate + 0.6815 68.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8946 89.46%
CYP3A4 inhibition - 0.6028 60.28%
CYP2C9 inhibition - 0.8091 80.91%
CYP2C19 inhibition - 0.7326 73.26%
CYP2D6 inhibition - 0.8840 88.40%
CYP1A2 inhibition - 0.7459 74.59%
CYP2C8 inhibition + 0.8396 83.96%
CYP inhibitory promiscuity - 0.9251 92.51%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8961 89.61%
Carcinogenicity (trinary) Non-required 0.6138 61.38%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.5636 56.36%
Skin corrosion - 0.9539 95.39%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6719 67.19%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5900 59.00%
skin sensitisation + 0.4738 47.38%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7884 78.84%
Acute Oral Toxicity (c) III 0.5476 54.76%
Estrogen receptor binding + 0.7851 78.51%
Androgen receptor binding + 0.7232 72.32%
Thyroid receptor binding + 0.6177 61.77%
Glucocorticoid receptor binding + 0.7786 77.86%
Aromatase binding + 0.6711 67.11%
PPAR gamma + 0.7766 77.66%
Honey bee toxicity - 0.6513 65.13%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.65% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.88% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.60% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.40% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 96.27% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.14% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 92.97% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.52% 94.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.16% 96.00%
CHEMBL2581 P07339 Cathepsin D 89.50% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.41% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.19% 93.00%
CHEMBL5028 O14672 ADAM10 82.42% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.76% 97.09%
CHEMBL4208 P20618 Proteasome component C5 81.08% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.97% 94.45%

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 wallichiana

Cross-Links

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PubChem 78385514
LOTUS LTS0086452
wikiData Q105136550