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[(2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-2-benzoyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-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 be31d414-09bc-4da1-ac85-0985d2b5570e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-2-benzoyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H42O11/c1-19-23(38)17-35(33(3,4)43)26(19)27(39)29(40)34(5)24(45-31(41)21-12-8-6-9-13-21)16-25-36(18-44-25,47-20(2)37)28(34)30(35)46-32(42)22-14-10-7-11-15-22/h6-15,23-25,27-30,38-40,43H,16-18H2,1-5H3/t23-,24-,25+,27+,28?,29-,30-,34+,35-,36-/m0/s1
InChI Key GUPOXCSNZNTKGB-XWDINNETSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H42O11
Molecular Weight 650.70 g/mol
Exact Mass 650.27271215 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-2-benzoyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-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 + 0.9696 96.96%
Caco-2 - 0.8044 80.44%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7742 77.42%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8548 85.48%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9673 96.73%
P-glycoprotein inhibitior + 0.8130 81.30%
P-glycoprotein substrate + 0.6664 66.64%
CYP3A4 substrate + 0.6850 68.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.7462 74.62%
CYP2C9 inhibition - 0.6663 66.63%
CYP2C19 inhibition - 0.7293 72.93%
CYP2D6 inhibition - 0.8906 89.06%
CYP1A2 inhibition - 0.6434 64.34%
CYP2C8 inhibition + 0.8335 83.35%
CYP inhibitory promiscuity - 0.8966 89.66%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5019 50.19%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.6816 68.16%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8917 89.17%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.6602 66.02%
skin sensitisation - 0.7986 79.86%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6891 68.91%
Acute Oral Toxicity (c) III 0.4991 49.91%
Estrogen receptor binding + 0.7897 78.97%
Androgen receptor binding + 0.7297 72.97%
Thyroid receptor binding + 0.5949 59.49%
Glucocorticoid receptor binding + 0.6986 69.86%
Aromatase binding + 0.6557 65.57%
PPAR gamma + 0.7161 71.61%
Honey bee toxicity - 0.6999 69.99%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9972 99.72%

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
CHEMBL2581 P07339 Cathepsin D 97.27% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.82% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.59% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.00% 94.62%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.91% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.51% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.49% 97.14%
CHEMBL1951 P21397 Monoamine oxidase A 90.39% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.27% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.22% 90.17%
CHEMBL5028 O14672 ADAM10 89.68% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.25% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.61% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.73% 94.08%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.35% 87.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.34% 95.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.14% 83.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.78% 91.19%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.22% 89.44%
CHEMBL3401 O75469 Pregnane X receptor 80.95% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.51% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.27% 82.69%

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.
There are no matching plants.

Cross-Links

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PubChem 5321665
NPASS NPC62375