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methyl 4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-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 7dc305f2-89c4-4ed6-ac36-3683e267f947
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name methyl 4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate
SMILES (Canonical) CC(=CCC1=C2C(=C(C3=C1OC45C(C3=O)CC6CC4C(OC5(C6=O)CC=C(C)C(=O)OC)(C)C)O)C=CC(O2)(C)C)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](CC4C3=O)C(=O)[C@@]5(OC6(C)C)CC=C(C)C(=O)OC)O)C=CC(O2)(C)C)C
InChI InChI=1S/C34H40O8/c1-17(2)9-10-21-27-20(12-13-31(4,5)40-27)25(35)24-26(36)22-15-19-16-23-32(6,7)42-33(29(19)37,34(22,23)41-28(21)24)14-11-18(3)30(38)39-8/h9,11-13,19,22-23,35H,10,14-16H2,1-8H3/t19-,22?,23+,33+,34-/m1/s1
InChI Key JTEQWNATEJGXHW-OYXUVSHISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H40O8
Molecular Weight 576.70 g/mol
Exact Mass 576.27231823 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.68
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-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 + 0.9876 98.76%
Caco-2 - 0.7524 75.24%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7371 73.71%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior - 0.3421 34.21%
OATP1B3 inhibitior - 0.3952 39.52%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9955 99.55%
P-glycoprotein inhibitior + 0.8446 84.46%
P-glycoprotein substrate + 0.6986 69.86%
CYP3A4 substrate + 0.7026 70.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8684 86.84%
CYP3A4 inhibition - 0.5907 59.07%
CYP2C9 inhibition - 0.6878 68.78%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8840 88.40%
CYP1A2 inhibition - 0.7445 74.45%
CYP2C8 inhibition + 0.6797 67.97%
CYP inhibitory promiscuity - 0.6515 65.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4891 48.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8781 87.81%
Skin irritation - 0.7324 73.24%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4714 47.14%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.6655 66.55%
skin sensitisation - 0.7309 73.09%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.5873 58.73%
Acute Oral Toxicity (c) III 0.3086 30.86%
Estrogen receptor binding + 0.8545 85.45%
Androgen receptor binding + 0.7635 76.35%
Thyroid receptor binding + 0.6751 67.51%
Glucocorticoid receptor binding + 0.8817 88.17%
Aromatase binding + 0.8062 80.62%
PPAR gamma + 0.7474 74.74%
Honey bee toxicity - 0.7004 70.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9882 98.82%

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 99.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.30% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.72% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.99% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 91.84% 97.28%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.82% 89.34%
CHEMBL2581 P07339 Cathepsin D 90.71% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.53% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.69% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.74% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.25% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.77% 91.07%
CHEMBL4040 P28482 MAP kinase ERK2 85.70% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.57% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.12% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.10% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.69% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.61% 95.71%
CHEMBL3401 O75469 Pregnane X receptor 81.06% 94.73%

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 hanburyi

Cross-Links

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PubChem 162922961
LOTUS LTS0048691
wikiData Q105134734