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[(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate

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 dca967b3-a2d2-4a8c-8820-edd5b65b1148
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52O9/c1-10-25-19-22(5)27(36)15-13-12-14-21(4)32(39)41-26(11-2)17-16-20(3)18-23(6)30(25)42-33-29(38)28(37)31(40-24(7)35)34(8,9)43-33/h12-14,16,18-19,25-31,33,36-38H,10-11,15,17H2,1-9H3/b13-12-,20-16+,21-14+,22-19+,23-18+/t25?,26?,27?,28-,29+,30?,31-,33-/m1/s1
InChI Key XUIZTHTZQXQZGN-LHXYLVPQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O9
Molecular Weight 604.80 g/mol
Exact Mass 604.36113323 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.00
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9182 91.82%
Caco-2 - 0.7949 79.49%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7563 75.63%
OATP2B1 inhibitior - 0.8532 85.32%
OATP1B1 inhibitior + 0.8507 85.07%
OATP1B3 inhibitior + 0.9114 91.14%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8948 89.48%
P-glycoprotein inhibitior + 0.7956 79.56%
P-glycoprotein substrate + 0.5633 56.33%
CYP3A4 substrate + 0.7086 70.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9039 90.39%
CYP3A4 inhibition - 0.8122 81.22%
CYP2C9 inhibition - 0.8767 87.67%
CYP2C19 inhibition - 0.8372 83.72%
CYP2D6 inhibition - 0.9362 93.62%
CYP1A2 inhibition - 0.9428 94.28%
CYP2C8 inhibition + 0.6601 66.01%
CYP inhibitory promiscuity - 0.9584 95.84%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5858 58.58%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.6256 62.56%
Skin corrosion - 0.9156 91.56%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3950 39.50%
Micronuclear - 0.5641 56.41%
Hepatotoxicity + 0.5034 50.34%
skin sensitisation - 0.6356 63.56%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.6917 69.17%
Acute Oral Toxicity (c) III 0.6776 67.76%
Estrogen receptor binding + 0.7505 75.05%
Androgen receptor binding + 0.5868 58.68%
Thyroid receptor binding + 0.5260 52.60%
Glucocorticoid receptor binding + 0.7954 79.54%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.7043 70.43%
Honey bee toxicity - 0.6873 68.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8473 84.73%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.06% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.80% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.77% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.36% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.60% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.98% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.95% 99.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.71% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.42% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.49% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.07% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.97% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.89% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.41% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.40% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.58% 96.47%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 82.55% 95.52%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.08% 89.00%
CHEMBL4208 P20618 Proteasome component C5 81.85% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.77% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.62% 90.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102147355
LOTUS LTS0145560
wikiData Q105342347