PlantaeDB Logo
Login Sign-up

methyl 2-[(3R,4R)-4-[(1aS,4R,4aS,6S,7R,8aS)-6-acetyloxy-4-(2-hydroxy-5-oxo-2H-furan-4-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate

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

Top
Internal ID 8725f6c9-a91d-4f1e-85c5-f302c9ab9a0a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name methyl 2-[(3R,4R)-4-[(1aS,4R,4aS,6S,7R,8aS)-6-acetyloxy-4-(2-hydroxy-5-oxo-2H-furan-4-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
SMILES (Canonical) CC(=O)OC1CC2(C(OC(=O)C3C2(O3)C(=C)C1C4(C=CC(=O)OC(C4CC(=O)OC)(C)C)C)C5=CC(OC5=O)O)C
SMILES (Isomeric) CC(=O)O[C@H]1C[C@]2([C@@H](OC(=O)[C@@H]3[C@]2(O3)C(=C)[C@H]1[C@]4(C=CC(=O)OC([C@@H]4CC(=O)OC)(C)C)C)C5=CC(OC5=O)O)C
InChI InChI=1S/C29H34O12/c1-13-21(27(5)9-8-18(31)40-26(3,4)17(27)11-19(32)36-7)16(37-14(2)30)12-28(6)22(15-10-20(33)38-24(15)34)39-25(35)23-29(13,28)41-23/h8-10,16-17,20-23,33H,1,11-12H2,2-7H3/t16-,17-,20?,21+,22-,23+,27-,28-,29+/m0/s1
InChI Key MFPLDTHKCVURLZ-CUYIKIAVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H34O12
Molecular Weight 574.60 g/mol
Exact Mass 574.20502652 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of methyl 2-[(3R,4R)-4-[(1aS,4R,4aS,6S,7R,8aS)-6-acetyloxy-4-(2-hydroxy-5-oxo-2H-furan-4-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9789 97.89%
Caco-2 - 0.7965 79.65%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6519 65.19%
OATP2B1 inhibitior - 0.7129 71.29%
OATP1B1 inhibitior + 0.8084 80.84%
OATP1B3 inhibitior + 0.8035 80.35%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9080 90.80%
P-glycoprotein inhibitior + 0.8381 83.81%
P-glycoprotein substrate + 0.6795 67.95%
CYP3A4 substrate + 0.7299 72.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8855 88.55%
CYP3A4 inhibition + 0.8041 80.41%
CYP2C9 inhibition - 0.7911 79.11%
CYP2C19 inhibition - 0.7744 77.44%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.8893 88.93%
CYP2C8 inhibition + 0.6744 67.44%
CYP inhibitory promiscuity - 0.8176 81.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5103 51.03%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.8981 89.81%
Skin irritation - 0.6796 67.96%
Skin corrosion - 0.9094 90.94%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5412 54.12%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.6519 65.19%
skin sensitisation - 0.7358 73.58%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.7109 71.09%
Acute Oral Toxicity (c) I 0.3493 34.93%
Estrogen receptor binding + 0.7751 77.51%
Androgen receptor binding + 0.7551 75.51%
Thyroid receptor binding + 0.6397 63.97%
Glucocorticoid receptor binding + 0.7996 79.96%
Aromatase binding + 0.6344 63.44%
PPAR gamma + 0.7144 71.44%
Honey bee toxicity - 0.6240 62.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9780 97.80%

Targets

Top

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 98.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.38% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.60% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.56% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.48% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.72% 97.28%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.23% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.15% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.05% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.83% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.12% 99.17%
CHEMBL5028 O14672 ADAM10 83.87% 97.50%
CHEMBL2581 P07339 Cathepsin D 83.03% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.42% 81.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.58% 85.30%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.17% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.84% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.69% 95.71%

Plants that contains it

Top
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.
Trichilia elegans

Cross-Links

Top
PubChem 101701624
LOTUS LTS0138975
wikiData Q105162938