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8-[4-[4-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[4-(5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl)-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

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 cdcb2573-a9b6-4a62-9f41-db94360b1bea
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 8-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[4-(5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl)-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H84O15/c1-15-37-34(9)65-50(59-13,26-40(37)58-12)32(7)45(55)30(5)48-28(3)21-17-19-24-43(54)64-49(29(4)22-18-20-23-42(53)63-48)31(6)46(56)33(8)51(60-14)27-41(38(16-2)35(10)66-51)62-44-25-39(52)47(57)36(11)61-44/h17-24,28-41,44-49,52,55-57H,15-16,25-27H2,1-14H3
InChI Key SRXWVIGSPYVDJK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H84O15
Molecular Weight 937.20 g/mol
Exact Mass 936.58102197 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 6.20
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[4-[4-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[4-(5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl)-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6424 64.24%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7656 76.56%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior + 0.8661 86.61%
OATP1B3 inhibitior + 0.8049 80.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9351 93.51%
P-glycoprotein inhibitior + 0.7384 73.84%
P-glycoprotein substrate + 0.7308 73.08%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8989 89.89%
CYP3A4 inhibition - 0.7598 75.98%
CYP2C9 inhibition - 0.9309 93.09%
CYP2C19 inhibition - 0.8841 88.41%
CYP2D6 inhibition - 0.9367 93.67%
CYP1A2 inhibition - 0.9488 94.88%
CYP2C8 inhibition - 0.6150 61.50%
CYP inhibitory promiscuity - 0.9778 97.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6841 68.41%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.7251 72.51%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8145 81.45%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5783 57.83%
skin sensitisation - 0.8861 88.61%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8552 85.52%
Acute Oral Toxicity (c) III 0.4688 46.88%
Estrogen receptor binding + 0.7907 79.07%
Androgen receptor binding + 0.6776 67.76%
Thyroid receptor binding + 0.6090 60.90%
Glucocorticoid receptor binding + 0.7517 75.17%
Aromatase binding + 0.5910 59.10%
PPAR gamma + 0.7817 78.17%
Honey bee toxicity - 0.5803 58.03%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9414 94.14%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.12% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.77% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.64% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.60% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.03% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.15% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.19% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 86.19% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.97% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.27% 91.07%
CHEMBL1871 P10275 Androgen Receptor 84.86% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.58% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.45% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.49% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.28% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 83.14% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.83% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.70% 97.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.40% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 81.25% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.27% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.24% 100.00%

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 72662186
LOTUS LTS0272607
wikiData Q104197587