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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-3-ethyl-2-methyl-3,4-dihydro-2H-pyran-6-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 7c5fa1a0-3467-4c52-9f58-a7222927d214
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-3-ethyl-2-methyl-3,4-dihydro-2H-pyran-6-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)O)O)C)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)O)O)C)O)C
InChI InChI=1S/C54H86O17/c1-13-37-33(9)64-41(25-42(37)67-46-23-39(55)50(61)35(11)65-46)29(5)48(59)30(6)52-27(3)19-15-17-22-45(58)70-53(28(4)20-16-18-21-44(57)69-52)31(7)49(60)32(8)54(63)26-43(38(14-2)34(10)71-54)68-47-24-40(56)51(62)36(12)66-47/h15-22,25,27-40,42-43,46-53,55-56,59-63H,13-14,23-24,26H2,1-12H3
InChI Key OSJLHWZHXOEYPJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O17
Molecular Weight 1007.20 g/mol
Exact Mass 1006.58650127 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 4.92
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 14

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-3-ethyl-2-methyl-3,4-dihydro-2H-pyran-6-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 - 0.5000 50.00%
Caco-2 - 0.8644 86.44%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7607 76.07%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.8285 82.85%
OATP1B3 inhibitior + 0.8661 86.61%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9385 93.85%
P-glycoprotein inhibitior + 0.7379 73.79%
P-glycoprotein substrate + 0.7742 77.42%
CYP3A4 substrate + 0.7133 71.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8869 88.69%
CYP3A4 inhibition - 0.7347 73.47%
CYP2C9 inhibition - 0.9147 91.47%
CYP2C19 inhibition - 0.8506 85.06%
CYP2D6 inhibition - 0.9328 93.28%
CYP1A2 inhibition - 0.9532 95.32%
CYP2C8 inhibition + 0.5214 52.14%
CYP inhibitory promiscuity - 0.9584 95.84%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6888 68.88%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.6679 66.79%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7963 79.63%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.5444 54.44%
skin sensitisation - 0.8567 85.67%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8221 82.21%
Acute Oral Toxicity (c) III 0.5198 51.98%
Estrogen receptor binding + 0.8288 82.88%
Androgen receptor binding + 0.6350 63.50%
Thyroid receptor binding + 0.6439 64.39%
Glucocorticoid receptor binding + 0.7854 78.54%
Aromatase binding + 0.5900 59.00%
PPAR gamma + 0.8062 80.62%
Honey bee toxicity - 0.5728 57.28%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9709 97.09%

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 98.90% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.53% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.06% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.81% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.46% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.02% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.60% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 90.54% 90.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.04% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.03% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.40% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.21% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.04% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.00% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.76% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.61% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.56% 100.00%
CHEMBL1871 P10275 Androgen Receptor 83.33% 96.43%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.87% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.65% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.64% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.82% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.77% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 80.34% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.09% 95.89%

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 162915917
LOTUS LTS0140777
wikiData Q104193697