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[6-[[12-(4,5-Dihydroxy-6,6-dimethyl-3-propanoyloxyoxan-2-yl)oxy-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

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 757afcab-0cce-42d9-be46-bc93481e5fbc
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [6-[[12-(4,5-dihydroxy-6,6-dimethyl-3-propanoyloxyoxan-2-yl)oxy-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H72Cl2O18/c1-12-29-22-25(5)32(55)18-16-15-17-30(23-65-49-44(64-11)40(59)43(28(8)66-49)69-48(63)35-31(13-2)36(52)39(58)37(53)38(35)57)47(62)67-33(27(7)54)20-19-24(4)21-26(6)42(29)70-50-45(68-34(56)14-3)41(60)46(61)51(9,10)71-50/h15-17,19,21-22,27-29,32-33,40-46,49-50,54-55,57-61H,12-14,18,20,23H2,1-11H3
InChI Key OXDCGWNHLLQECN-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H72Cl2O18
Molecular Weight 1044.00 g/mol
Exact Mass 1042.4095708 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.99
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[12-(4,5-Dihydroxy-6,6-dimethyl-3-propanoyloxyoxan-2-yl)oxy-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9159 91.59%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7322 73.22%
OATP2B1 inhibitior - 0.8628 86.28%
OATP1B1 inhibitior + 0.7767 77.67%
OATP1B3 inhibitior + 0.8969 89.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9808 98.08%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.8242 82.42%
CYP3A4 substrate + 0.7562 75.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8860 88.60%
CYP3A4 inhibition - 0.8990 89.90%
CYP2C9 inhibition - 0.6775 67.75%
CYP2C19 inhibition - 0.6826 68.26%
CYP2D6 inhibition - 0.8859 88.59%
CYP1A2 inhibition - 0.7059 70.59%
CYP2C8 inhibition + 0.8365 83.65%
CYP inhibitory promiscuity - 0.7301 73.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8677 86.77%
Carcinogenicity (trinary) Non-required 0.5769 57.69%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.7463 74.63%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7581 75.81%
Micronuclear - 0.6208 62.08%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7903 79.03%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8779 87.79%
Acute Oral Toxicity (c) III 0.6149 61.49%
Estrogen receptor binding + 0.8223 82.23%
Androgen receptor binding + 0.7325 73.25%
Thyroid receptor binding + 0.6596 65.96%
Glucocorticoid receptor binding + 0.7749 77.49%
Aromatase binding + 0.5846 58.46%
PPAR gamma + 0.8169 81.69%
Honey bee toxicity - 0.6304 63.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9866 98.66%

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 99.61% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.96% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.28% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.03% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.35% 96.38%
CHEMBL3401 O75469 Pregnane X receptor 92.59% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.19% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.91% 91.07%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.86% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.03% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.21% 96.47%
CHEMBL226 P30542 Adenosine A1 receptor 89.26% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.11% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.87% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.75% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.89% 97.09%
CHEMBL4208 P20618 Proteasome component C5 87.76% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.43% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.19% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.45% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.42% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.63% 90.93%
CHEMBL221 P23219 Cyclooxygenase-1 83.48% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.27% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.00% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.61% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.50% 86.92%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 81.23% 96.00%

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 163003586
LOTUS LTS0112875
wikiData Q105202527