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[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-[(3S)-3-amino-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate

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 623cc2d6-1166-41ea-9257-0f2486dad970
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-[(3S)-3-amino-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
SMILES (Canonical) CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N)C)OC(=O)C6=CN=CC=C6)OC(=O)C
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)C[C@@H](C5=CC=CC=C5)N)C)OC(=O)C6=CN=CC=C6)OC(=O)C
InChI InChI=1S/C39H46N2O10/c1-21-28(44)17-26-32(48-22(2)42)34-38(6,15-14-29(39(34)20-47-39)50-30(45)18-27(40)24-11-8-7-9-12-24)35(51-36(46)25-13-10-16-41-19-25)33(49-23(3)43)31(21)37(26,4)5/h7-13,16,19,26-27,29,32-35H,14-15,17-18,20,40H2,1-6H3/t26-,27-,29-,32+,33+,34-,35-,38+,39+/m0/s1
InChI Key BGFACZKHEDDYOW-LYTSVUBRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H46N2O10
Molecular Weight 702.80 g/mol
Exact Mass 702.31524567 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.60
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-[(3S)-3-amino-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9790 97.90%
Caco-2 - 0.8348 83.48%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6070 60.70%
OATP2B1 inhibitior - 0.5769 57.69%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.9215 92.15%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8730 87.30%
P-glycoprotein substrate + 0.6493 64.93%
CYP3A4 substrate + 0.7064 70.64%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8592 85.92%
CYP3A4 inhibition + 0.5417 54.17%
CYP2C9 inhibition - 0.8095 80.95%
CYP2C19 inhibition - 0.7777 77.77%
CYP2D6 inhibition - 0.8597 85.97%
CYP1A2 inhibition - 0.6002 60.02%
CYP2C8 inhibition + 0.7819 78.19%
CYP inhibitory promiscuity - 0.6947 69.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4828 48.28%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.7459 74.59%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7333 73.33%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5451 54.51%
skin sensitisation - 0.8199 81.99%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7508 75.08%
Acute Oral Toxicity (c) III 0.6210 62.10%
Estrogen receptor binding + 0.8232 82.32%
Androgen receptor binding + 0.7142 71.42%
Thyroid receptor binding + 0.6681 66.81%
Glucocorticoid receptor binding + 0.8229 82.29%
Aromatase binding + 0.6143 61.43%
PPAR gamma + 0.7972 79.72%
Honey bee toxicity - 0.6971 69.71%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9685 96.85%

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 97.35% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.86% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.52% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.20% 81.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.39% 91.11%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.18% 94.08%
CHEMBL2996 Q05655 Protein kinase C delta 91.82% 97.79%
CHEMBL5028 O14672 ADAM10 90.61% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.65% 94.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.98% 85.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.14% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.70% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.31% 95.89%
CHEMBL204 P00734 Thrombin 85.15% 96.01%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.11% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.08% 94.45%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.07% 96.67%
CHEMBL3524 P56524 Histone deacetylase 4 82.90% 92.97%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.87% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.72% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.92% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.34% 99.17%

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.
Prumnopitys andina

Cross-Links

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PubChem 162849606
LOTUS LTS0209875
wikiData Q104935484