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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-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-methoxy-5,6-dimethyloxan-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 0226c276-f0a3-4f13-8b23-4db7f5a2d181
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-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-methoxy-5,6-dimethyloxan-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)C)OC5CC(C(C(O5)C)O)O)OC)O)C)O)OC)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)C)OC5CC(C(C(O5)C)O)O)OC)O)C)O)OC)C
InChI InChI=1S/C55H90O18/c1-15-39-36(10)73-55(65-14,27-43(39)69-47-25-41(57)51(63)38(12)67-47)34(8)49(61)32(6)53-29(3)21-17-19-22-44(58)70-52(28(2)20-16-18-23-45(59)71-53)31(5)48(60)33(7)54(64-13)26-42(30(4)35(9)72-54)68-46-24-40(56)50(62)37(11)66-46/h16-23,28-43,46-53,56-57,60-63H,15,24-27H2,1-14H3
InChI Key HQMHAVMTXIYJJU-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) 248.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.04
H-Bond Acceptor 18
H-Bond Donor 6
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-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-methoxy-5,6-dimethyloxan-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 - 0.8625 86.25%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7656 76.56%
OATP2B1 inhibitior - 0.8634 86.34%
OATP1B1 inhibitior + 0.8440 84.40%
OATP1B3 inhibitior + 0.8049 80.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9117 91.17%
P-glycoprotein inhibitior + 0.7382 73.82%
P-glycoprotein substrate + 0.7528 75.28%
CYP3A4 substrate + 0.6958 69.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8986 89.86%
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 - 0.5939 59.39%
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 - 0.9004 90.04%
Skin irritation - 0.7251 72.51%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7703 77.03%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5444 54.44%
skin sensitisation - 0.8861 88.61%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7825 78.25%
Acute Oral Toxicity (c) III 0.4688 46.88%
Estrogen receptor binding + 0.7928 79.28%
Androgen receptor binding + 0.6906 69.06%
Thyroid receptor binding + 0.6387 63.87%
Glucocorticoid receptor binding + 0.7704 77.04%
Aromatase binding + 0.5893 58.93%
PPAR gamma + 0.7924 79.24%
Honey bee toxicity - 0.5689 56.89%
Biodegradation - 0.7750 77.50%
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 98.90% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.17% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.72% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.83% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.44% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.97% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.69% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 87.38% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.21% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.23% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 85.75% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 85.50% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.85% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.58% 89.00%
CHEMBL1871 P10275 Androgen Receptor 84.55% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.30% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.68% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.14% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.38% 97.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.03% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.72% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.43% 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 162871875
LOTUS LTS0016435
wikiData Q104168293