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methyl (E)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoate

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 3b9abab7-24d3-4b8a-bded-771cdbe06d4c
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name methyl (E)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H42O9/c1-17(2)11-12-20-25(36)23-26(37)21-15-33(41-10)16-22-32(7,8)44-34(30(33)39,14-13-18(3)29(38)40-9)35(21,22)43-28(23)24-27(20)42-19(4)31(24,5)6/h11,13,15,19,22,36H,12,14,16H2,1-10H3/b18-13+/t19-,22+,33+,34+,35-/m0/s1
InChI Key GLWVKEXUTBAGCF-BGXZQOKBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C35H42O9
Molecular Weight 606.70 g/mol
Exact Mass 606.28288291 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.24
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (E)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 - 0.7395 73.95%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7623 76.23%
OATP2B1 inhibitior - 0.7151 71.51%
OATP1B1 inhibitior + 0.7250 72.50%
OATP1B3 inhibitior - 0.6359 63.59%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9899 98.99%
P-glycoprotein inhibitior + 0.8299 82.99%
P-glycoprotein substrate + 0.6921 69.21%
CYP3A4 substrate + 0.7073 70.73%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.6305 63.05%
CYP2C9 inhibition - 0.5822 58.22%
CYP2C19 inhibition - 0.5591 55.91%
CYP2D6 inhibition - 0.8909 89.09%
CYP1A2 inhibition - 0.7239 72.39%
CYP2C8 inhibition + 0.6669 66.69%
CYP inhibitory promiscuity - 0.6837 68.37%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5024 50.24%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8754 87.54%
Skin irritation - 0.7251 72.51%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis + 0.6472 64.72%
Human Ether-a-go-go-Related Gene inhibition - 0.6864 68.64%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.6448 64.48%
skin sensitisation - 0.7604 76.04%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4894 48.94%
Acute Oral Toxicity (c) I 0.3348 33.48%
Estrogen receptor binding + 0.7964 79.64%
Androgen receptor binding + 0.7597 75.97%
Thyroid receptor binding + 0.6701 67.01%
Glucocorticoid receptor binding + 0.8155 81.55%
Aromatase binding + 0.8007 80.07%
PPAR gamma + 0.7027 70.27%
Honey bee toxicity - 0.6889 68.89%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9905 99.05%

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 99.30% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.21% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 93.50% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.76% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.53% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.28% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.96% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.78% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.27% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.95% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.88% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.51% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.12% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.69% 91.07%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.40% 85.30%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.40% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.31% 91.24%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.10% 82.38%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.35% 80.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.01% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.36% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.16% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.29% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.73% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.18% 94.33%

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.
Garcinia scortechinii

Cross-Links

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PubChem 101258580
LOTUS LTS0226787
wikiData Q105011392