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8-[4-[4-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-methoxy-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 dd384b45-8544-4b75-9632-d4d7daeab7f6
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 8-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILES (Canonical) CCC1C(OC(CC1OC2CC(C(C(O2)C)O)O)(C(C)C(C(C)C3C(C=CC=CC(=O)OC(C(C=CC=CC(=O)O3)C)C(C)C(C(C)C4(CC(C(C(O4)C)CC)OC5CC(C(C(O5)C)O)O)OC)O)C)O)O)C
SMILES (Isomeric) CCC1C(OC(CC1OC2CC(C(C(O2)C)O)O)(C(C)C(C(C)C3C(C=CC=CC(=O)OC(C(C=CC=CC(=O)O3)C)C(C)C(C(C)C4(CC(C(C(O4)C)CC)OC5CC(C(C(O5)C)O)O)OC)O)C)O)O)C
InChI InChI=1S/C55H90O18/c1-14-38-34(9)72-54(64,26-42(38)68-46-24-40(56)50(62)36(11)66-46)32(7)48(60)30(5)52-28(3)20-16-18-23-45(59)71-53(29(4)21-17-19-22-44(58)70-52)31(6)49(61)33(8)55(65-13)27-43(39(15-2)35(10)73-55)69-47-25-41(57)51(63)37(12)67-47/h16-23,28-43,46-53,56-57,60-64H,14-15,24-27H2,1-13H3
InChI Key IQUQYYTZXBLSTO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H90O18
Molecular Weight 1039.30 g/mol
Exact Mass 1038.61271602 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 18
H-Bond Donor 7
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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-methoxy-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 - 0.5941 59.41%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6988 69.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8584 85.84%
OATP1B3 inhibitior + 0.8471 84.71%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9145 91.45%
P-glycoprotein inhibitior + 0.7393 73.93%
P-glycoprotein substrate + 0.7486 74.86%
CYP3A4 substrate + 0.7043 70.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8907 89.07%
CYP3A4 inhibition - 0.7257 72.57%
CYP2C9 inhibition - 0.9276 92.76%
CYP2C19 inhibition - 0.8889 88.89%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition - 0.9571 95.71%
CYP2C8 inhibition - 0.5874 58.74%
CYP inhibitory promiscuity - 0.9730 97.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6964 69.64%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.7247 72.47%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8005 80.05%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5444 54.44%
skin sensitisation - 0.8810 88.10%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7623 76.23%
Acute Oral Toxicity (c) III 0.4898 48.98%
Estrogen receptor binding + 0.8076 80.76%
Androgen receptor binding + 0.6790 67.90%
Thyroid receptor binding + 0.6392 63.92%
Glucocorticoid receptor binding + 0.7732 77.32%
Aromatase binding + 0.5972 59.72%
PPAR gamma + 0.8062 80.62%
Honey bee toxicity - 0.6028 60.28%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9280 92.80%

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 98.75% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.69% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.60% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.48% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.20% 94.45%
CHEMBL1871 P10275 Androgen Receptor 91.83% 96.43%
CHEMBL2581 P07339 Cathepsin D 91.06% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.97% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.02% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.87% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 86.02% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.48% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.44% 96.61%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.75% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.29% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.74% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.55% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.53% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.38% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.77% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.19% 98.59%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.06% 100.00%

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 85106299
LOTUS LTS0265397
wikiData Q104169023