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[(1R,3R,4S,7R,9R,10R,12R,13R,19R,21R,23S,27S)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate

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 9090006d-841a-46bc-a920-254638a07233
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,3R,4S,7R,9R,10R,12R,13R,19R,21R,23S,27S)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52O11/c1-5-10-30(37)44-29-18-24-17-22(35)16-23(41-24)14-20(3)12-8-7-9-13-26-21(4)15-27(42-26)25(36)19-28-32(45-31(38)11-6-2)34(29,40)33(39)43-28/h7-9,12,20-29,32,35-36,40H,5-6,10-11,13-19H2,1-4H3/t20-,21+,22-,23+,24+,25+,26+,27+,28+,29+,32-,34-/m0/s1
InChI Key VTRLEAAMYYAHOD-STUKCPQYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O11
Molecular Weight 636.80 g/mol
Exact Mass 636.35096247 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3R,4S,7R,9R,10R,12R,13R,19R,21R,23S,27S)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9308 93.08%
Caco-2 - 0.8346 83.46%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7763 77.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8286 82.86%
OATP1B3 inhibitior - 0.3339 33.39%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6736 67.36%
P-glycoprotein inhibitior + 0.6556 65.56%
P-glycoprotein substrate + 0.6271 62.71%
CYP3A4 substrate + 0.6999 69.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8952 89.52%
CYP3A4 inhibition - 0.5238 52.38%
CYP2C9 inhibition - 0.8958 89.58%
CYP2C19 inhibition - 0.8282 82.82%
CYP2D6 inhibition - 0.9541 95.41%
CYP1A2 inhibition - 0.8811 88.11%
CYP2C8 inhibition + 0.6466 64.66%
CYP inhibitory promiscuity - 0.9558 95.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5928 59.28%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9375 93.75%
Skin irritation + 0.5435 54.35%
Skin corrosion - 0.8915 89.15%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6588 65.88%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5585 55.85%
skin sensitisation - 0.9010 90.10%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6945 69.45%
Acute Oral Toxicity (c) I 0.5380 53.80%
Estrogen receptor binding + 0.7846 78.46%
Androgen receptor binding + 0.6016 60.16%
Thyroid receptor binding - 0.5604 56.04%
Glucocorticoid receptor binding + 0.7203 72.03%
Aromatase binding + 0.5380 53.80%
PPAR gamma + 0.5943 59.43%
Honey bee toxicity - 0.6819 68.19%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9684 96.84%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.54% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.70% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.14% 85.14%
CHEMBL230 P35354 Cyclooxygenase-2 93.87% 89.63%
CHEMBL2581 P07339 Cathepsin D 90.04% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.97% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.45% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.89% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.94% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.72% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.94% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 85.65% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 85.55% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.24% 90.08%
CHEMBL4208 P20618 Proteasome component C5 85.18% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.90% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.47% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 83.09% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.94% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.44% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.86% 94.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.65% 82.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.53% 97.36%
CHEMBL299 P17252 Protein kinase C alpha 80.25% 98.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.22% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.22% 96.90%

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 163195637
LOTUS LTS0166005
wikiData Q105292950