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[2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-(3-phenylprop-2-enoyloxy)-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-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 5ca7fd3e-ebfc-45d6-8fb5-09eb6e1b2546
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-(3-phenylprop-2-enoyloxy)-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5
SMILES (Isomeric) CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5
InChI InChI=1S/C42H48O11/c1-24-31-22-42(40(6,7)48)23-33(49-26(3)43)25(2)36(42)37(53-39(47)30-17-13-10-14-18-30)38(51-28(5)45)41(31,8)34(50-27(4)44)21-32(24)52-35(46)20-19-29-15-11-9-12-16-29/h9-20,31-34,37-38,48H,1,21-23H2,2-8H3
InChI Key MWIQLLBFLJOMOS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H48O11
Molecular Weight 728.80 g/mol
Exact Mass 728.31966234 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 6.10
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-(3-phenylprop-2-enoyloxy)-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-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 + 0.9949 99.49%
Caco-2 - 0.8371 83.71%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7991 79.91%
OATP2B1 inhibitior + 0.5571 55.71%
OATP1B1 inhibitior + 0.8505 85.05%
OATP1B3 inhibitior - 0.3352 33.52%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9860 98.60%
P-glycoprotein inhibitior + 0.8664 86.64%
P-glycoprotein substrate + 0.5979 59.79%
CYP3A4 substrate + 0.7010 70.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8974 89.74%
CYP3A4 inhibition - 0.6708 67.08%
CYP2C9 inhibition - 0.7023 70.23%
CYP2C19 inhibition - 0.7144 71.44%
CYP2D6 inhibition - 0.9237 92.37%
CYP1A2 inhibition - 0.7027 70.27%
CYP2C8 inhibition + 0.8920 89.20%
CYP inhibitory promiscuity - 0.8920 89.20%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6054 60.54%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9059 90.59%
Skin irritation - 0.6430 64.30%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8072 80.72%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5011 50.11%
skin sensitisation - 0.6423 64.23%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8164 81.64%
Acute Oral Toxicity (c) III 0.4349 43.49%
Estrogen receptor binding + 0.8095 80.95%
Androgen receptor binding + 0.7426 74.26%
Thyroid receptor binding + 0.6336 63.36%
Glucocorticoid receptor binding + 0.7679 76.79%
Aromatase binding + 0.6168 61.68%
PPAR gamma + 0.7841 78.41%
Honey bee toxicity - 0.6625 66.25%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5000 50.00%
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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.54% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 96.25% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.12% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.62% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.51% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.16% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.07% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.58% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.40% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.37% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 87.51% 91.49%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.85% 94.08%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.58% 83.00%
CHEMBL5028 O14672 ADAM10 85.60% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.02% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.67% 91.07%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.00% 85.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.37% 97.14%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 83.33% 81.29%
CHEMBL2996 Q05655 Protein kinase C delta 81.39% 97.79%
CHEMBL4208 P20618 Proteasome component C5 81.20% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.89% 81.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.69% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 80.66% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 80.64% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.36% 95.89%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.03% 89.44%

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 78385555
LOTUS LTS0135547
wikiData Q105173604