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[(1R,2R,3R,5S,8R,9R,10R)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris[[(E)-3-phenylprop-2-enoyl]oxy]-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

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 59ea8592-b7cc-45ac-ad0b-e516d3de8c6f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1R,2R,3R,5S,8R,9R,10R)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris[[(E)-3-phenylprop-2-enoyl]oxy]-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=O)C=CC4=CC=CC=C4)OC(=O)C=CC5=CC=CC=C5)C)OC(=O)C=CC6=CC=CC=C6)OC(=O)C=CC7=CC=CC=C7
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)/C=C/C7=CC=CC=C7
InChI InChI=1S/C56H54O9/c1-37-44(57)36-43-52(63-47(59)31-27-40-20-12-7-13-21-40)51-38(2)45(62-46(58)30-26-39-18-10-6-11-19-39)34-35-56(51,5)54(65-49(61)33-29-42-24-16-9-17-25-42)53(50(37)55(43,3)4)64-48(60)32-28-41-22-14-8-15-23-41/h6-33,43,45,51-54H,2,34-36H2,1,3-5H3/b30-26+,31-27+,32-28+,33-29+/t43-,45-,51-,52+,53+,54-,56+/m0/s1
InChI Key OWUMWCHTXIXFSW-OLQMYOCQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H54O9
Molecular Weight 871.00 g/mol
Exact Mass 870.37678330 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 10.70
Atomic LogP (AlogP) 10.40
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3R,5S,8R,9R,10R)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris[[(E)-3-phenylprop-2-enoyl]oxy]-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-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 + 0.9948 99.48%
Caco-2 - 0.8386 83.86%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7914 79.14%
OATP2B1 inhibitior + 0.7037 70.37%
OATP1B1 inhibitior + 0.8168 81.68%
OATP1B3 inhibitior + 0.8316 83.16%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8809 88.09%
P-glycoprotein substrate - 0.6482 64.82%
CYP3A4 substrate + 0.6916 69.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8984 89.84%
CYP3A4 inhibition + 0.6569 65.69%
CYP2C9 inhibition - 0.6878 68.78%
CYP2C19 inhibition - 0.6062 60.62%
CYP2D6 inhibition - 0.7995 79.95%
CYP1A2 inhibition - 0.6537 65.37%
CYP2C8 inhibition + 0.7929 79.29%
CYP inhibitory promiscuity - 0.7427 74.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8754 87.54%
Carcinogenicity (trinary) Non-required 0.5647 56.47%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.6945 69.45%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis - 0.7128 71.28%
Human Ether-a-go-go-Related Gene inhibition + 0.8457 84.57%
Micronuclear - 0.6326 63.26%
Hepatotoxicity - 0.5038 50.38%
skin sensitisation - 0.5740 57.40%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8381 83.81%
Acute Oral Toxicity (c) III 0.6186 61.86%
Estrogen receptor binding + 0.7972 79.72%
Androgen receptor binding + 0.7725 77.25%
Thyroid receptor binding + 0.6634 66.34%
Glucocorticoid receptor binding + 0.8024 80.24%
Aromatase binding + 0.5472 54.72%
PPAR gamma + 0.7723 77.23%
Honey bee toxicity - 0.7171 71.71%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6000 60.00%
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
CHEMBL221 P23219 Cyclooxygenase-1 98.15% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.30% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.23% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.05% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 92.14% 83.82%
CHEMBL5028 O14672 ADAM10 90.87% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.81% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.67% 93.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.10% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.03% 93.99%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.94% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.16% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.79% 93.03%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.65% 94.08%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.65% 97.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.17% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.35% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.74% 89.00%
CHEMBL2039 P27338 Monoamine oxidase B 80.79% 92.51%

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 cuspidata

Cross-Links

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PubChem 44351356
LOTUS LTS0275677
wikiData Q105202303