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(2',5',7',9',13'-Pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-10'-yl) 2-hydroxyacetate

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 2e115d55-7417-4078-9153-68f02b7fe1f5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name (2',5',7',9',13'-pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-10'-yl) 2-hydroxyacetate
SMILES (Canonical) CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)CO
SMILES (Isomeric) CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)CO
InChI InChI=1S/C32H44O15/c1-14-20(42-15(2)34)11-32(40)28(46-19(6)38)26-30(9,21(43-16(3)35)10-22(44-17(4)36)31(26)13-41-31)27(45-18(5)37)25(47-23(39)12-33)24(14)29(32,7)8/h20-22,25-28,33,40H,10-13H2,1-9H3
InChI Key LMGVSEPJIRJADE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O15
Molecular Weight 668.70 g/mol
Exact Mass 668.26802069 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.84
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2',5',7',9',13'-Pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-10'-yl) 2-hydroxyacetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9731 97.31%
Caco-2 - 0.7953 79.53%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8137 81.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8830 88.30%
OATP1B3 inhibitior + 0.9009 90.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9205 92.05%
P-glycoprotein inhibitior + 0.8052 80.52%
P-glycoprotein substrate + 0.5758 57.58%
CYP3A4 substrate + 0.6629 66.29%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8627 86.27%
CYP3A4 inhibition - 0.8613 86.13%
CYP2C9 inhibition - 0.8363 83.63%
CYP2C19 inhibition - 0.8598 85.98%
CYP2D6 inhibition - 0.9258 92.58%
CYP1A2 inhibition - 0.8262 82.62%
CYP2C8 inhibition + 0.6861 68.61%
CYP inhibitory promiscuity - 0.9192 91.92%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5556 55.56%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.8909 89.09%
Skin irritation - 0.6554 65.54%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5918 59.18%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5295 52.95%
skin sensitisation - 0.7280 72.80%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6396 63.96%
Acute Oral Toxicity (c) III 0.5510 55.10%
Estrogen receptor binding + 0.7667 76.67%
Androgen receptor binding + 0.7006 70.06%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7210 72.10%
Aromatase binding + 0.7167 71.67%
PPAR gamma + 0.7289 72.89%
Honey bee toxicity - 0.6947 69.47%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9697 96.97%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.64% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.64% 85.14%
CHEMBL230 P35354 Cyclooxygenase-2 91.62% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.40% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.93% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.32% 95.50%
CHEMBL2581 P07339 Cathepsin D 88.25% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.20% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.98% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.51% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.03% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.17% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.49% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.45% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.85% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.85% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.60% 94.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.59% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.57% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.34% 92.62%

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 canadensis

Cross-Links

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PubChem 163034739
LOTUS LTS0027306
wikiData Q105153985