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16-[4-(6-Ethyl-2,4-dimethoxy-5-methyloxan-2-yl)pent-3-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

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 33960b04-3b76-4975-8f51-7ab43da52361
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 16-[4-(6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl)pent-3-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58O8/c1-13-29-28(8)32(41-11)21-36(42-12,44-29)27(7)20-26(6)34-30(39-9)16-14-15-22(2)17-24(4)33(37)25(5)18-23(3)19-31(40-10)35(38)43-34/h14-16,18-20,24-26,28-30,32-34,37H,13,17,21H2,1-12H3
InChI Key BCUGCPHGSXQZEI-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O8
Molecular Weight 618.80 g/mol
Exact Mass 618.41316880 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.70
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[4-(6-Ethyl-2,4-dimethoxy-5-methyloxan-2-yl)pent-3-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9367 93.67%
Caco-2 - 0.7627 76.27%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6944 69.44%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior + 0.8661 86.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9872 98.72%
P-glycoprotein inhibitior + 0.8528 85.28%
P-glycoprotein substrate + 0.7350 73.50%
CYP3A4 substrate + 0.7062 70.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.9251 92.51%
CYP2C9 inhibition - 0.9185 91.85%
CYP2C19 inhibition - 0.7594 75.94%
CYP2D6 inhibition - 0.9490 94.90%
CYP1A2 inhibition - 0.9282 92.82%
CYP2C8 inhibition + 0.6798 67.98%
CYP inhibitory promiscuity - 0.9131 91.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9015 90.15%
Carcinogenicity (trinary) Non-required 0.6639 66.39%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.6867 68.67%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis + 0.5685 56.85%
Human Ether-a-go-go-Related Gene inhibition + 0.6584 65.84%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.6231 62.31%
skin sensitisation - 0.7609 76.09%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.7318 73.18%
Acute Oral Toxicity (c) III 0.5876 58.76%
Estrogen receptor binding + 0.7357 73.57%
Androgen receptor binding + 0.6221 62.21%
Thyroid receptor binding + 0.5895 58.95%
Glucocorticoid receptor binding + 0.7332 73.32%
Aromatase binding + 0.6641 66.41%
PPAR gamma + 0.6158 61.58%
Honey bee toxicity - 0.5702 57.02%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8795 87.95%

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 98.89% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.59% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.45% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.93% 97.25%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.95% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.70% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.49% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.07% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.48% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.91% 94.45%
CHEMBL2535 P11166 Glucose transporter 89.17% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.25% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.53% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.03% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.94% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 84.41% 97.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.26% 93.56%
CHEMBL1951 P21397 Monoamine oxidase A 84.10% 91.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.71% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.13% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.39% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.59% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.48% 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 75287456
LOTUS LTS0226153
wikiData Q103816644