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methyl 2-[(3R,4R)-4-[(1aS,4R,4aS,6S,7R,8aS)-6-acetyloxy-4-(2-hydroxy-5-oxo-2H-furan-3-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

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Internal ID 97d7a882-96ac-4ce7-8619-037cd19f6d8c
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-3-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(=O)OC5O)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(=O)OC5O)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/h8-10,16-17,21-24,34H,1,11-12H2,2-7H3/t16-,17-,21+,22-,23+,24?,27-,28-,29+/m0/s1
InChI Key MNZBJKLHQWXTFB-GWQLWQJZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O12
Molecular Weight 574.60 g/mol
Exact Mass 574.20502652 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 12
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 2-[(3R,4R)-4-[(1aS,4R,4aS,6S,7R,8aS)-6-acetyloxy-4-(2-hydroxy-5-oxo-2H-furan-3-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

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9789 97.89%
Caco-2 - 0.8000 80.00%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6519 65.19%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.7761 77.61%
OATP1B3 inhibitior + 0.8035 80.35%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9433 94.33%
P-glycoprotein inhibitior + 0.8356 83.56%
P-glycoprotein substrate + 0.6930 69.30%
CYP3A4 substrate + 0.7293 72.93%
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 + 0.6696 66.96%
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 - 0.8889 88.89%
Skin irritation - 0.6796 67.96%
Skin corrosion - 0.9094 90.94%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5084 50.84%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.7358 73.58%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6118 61.18%
Acute Oral Toxicity (c) I 0.3493 34.93%
Estrogen receptor binding + 0.7791 77.91%
Androgen receptor binding + 0.7621 76.21%
Thyroid receptor binding + 0.6548 65.48%
Glucocorticoid receptor binding + 0.8066 80.66%
Aromatase binding + 0.6752 67.52%
PPAR gamma + 0.7464 74.64%
Honey bee toxicity - 0.6596 65.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9780 97.80%

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 98.63% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.35% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.35% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.45% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.33% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 88.38% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.11% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.16% 97.28%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.02% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.85% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.97% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.38% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.28% 95.71%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.21% 85.30%
CHEMBL340 P08684 Cytochrome P450 3A4 82.22% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.93% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.76% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.96% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.01% 90.00%

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.
Trichilia elegans

Cross-Links

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PubChem 101701625
LOTUS LTS0252096
wikiData Q105168702