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methyl 2-[(1R,2R,3R,4S,5S,6S,7R,8R,12R,13R,15R,16R)-2,3,4,13-tetraacetyloxy-15-(furan-3-carbonyl)-16-(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.14,8.01,12.03,8.07,12]octadecan-6-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 220ba9a6-5c0d-44b2-844e-554167c80507
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name methyl 2-[(1R,2R,3R,4S,5S,6S,7R,8R,12R,13R,15R,16R)-2,3,4,13-tetraacetyloxy-15-(furan-3-carbonyl)-16-(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.14,8.01,12.03,8.07,12]octadecan-6-yl]acetate
SMILES (Canonical) CC1C(C2(C34CC1(C3(C(C56C2(C(CC(C5CC(=O)OC)(C)C(=O)C7=COC=C7)OC(=O)C)OC(O4)(O6)C)OC(=O)C)OC(=O)C)OC(=O)C)C)CC(=O)OC
SMILES (Isomeric) C[C@H]1[C@@H]([C@@]2([C@]34C[C@]1([C@@]3([C@@H]([C@@]56[C@@]2([C@@H](C[C@@]([C@H]5CC(=O)OC)(C)C(=O)C7=COC=C7)OC(=O)C)OC(O4)(O6)C)OC(=O)C)OC(=O)C)OC(=O)C)C)CC(=O)OC
InChI InChI=1S/C38H46O17/c1-18-24(13-27(43)46-9)32(7)35-17-34(18,51-21(4)41)38(35,52-22(5)42)30(50-20(3)40)36-25(14-28(44)47-10)31(6,29(45)23-11-12-48-16-23)15-26(49-19(2)39)37(32,36)55-33(8,53-35)54-36/h11-12,16,18,24-26,30H,13-15,17H2,1-10H3/t18-,24-,25+,26+,30+,31+,32+,33?,34-,35+,36+,37-,38+/m0/s1
InChI Key POCBOXIANLGKQZ-CTPAUOAESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H46O17
Molecular Weight 774.80 g/mol
Exact Mass 774.27349999 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 17
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[(1R,2R,3R,4S,5S,6S,7R,8R,12R,13R,15R,16R)-2,3,4,13-tetraacetyloxy-15-(furan-3-carbonyl)-16-(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.14,8.01,12.03,8.07,12]octadecan-6-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 - 0.8105 81.05%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6182 61.82%
OATP2B1 inhibitior - 0.5749 57.49%
OATP1B1 inhibitior + 0.7193 71.93%
OATP1B3 inhibitior + 0.8133 81.33%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9930 99.30%
P-glycoprotein inhibitior + 0.8509 85.09%
P-glycoprotein substrate + 0.7222 72.22%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate + 0.8078 80.78%
CYP2D6 substrate - 0.8496 84.96%
CYP3A4 inhibition - 0.6637 66.37%
CYP2C9 inhibition - 0.9010 90.10%
CYP2C19 inhibition - 0.8089 80.89%
CYP2D6 inhibition - 0.9244 92.44%
CYP1A2 inhibition - 0.8070 80.70%
CYP2C8 inhibition + 0.7831 78.31%
CYP inhibitory promiscuity - 0.8508 85.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5374 53.74%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.8792 87.92%
Skin irritation - 0.7659 76.59%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6897 68.97%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6112 61.12%
skin sensitisation - 0.8497 84.97%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5726 57.26%
Acute Oral Toxicity (c) III 0.4103 41.03%
Estrogen receptor binding + 0.7938 79.38%
Androgen receptor binding + 0.7688 76.88%
Thyroid receptor binding + 0.6425 64.25%
Glucocorticoid receptor binding + 0.7648 76.48%
Aromatase binding + 0.7082 70.82%
PPAR gamma + 0.7638 76.38%
Honey bee toxicity - 0.7863 78.63%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9874 98.74%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.92% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.55% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.64% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 89.03% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.43% 99.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.30% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.08% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.49% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.70% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.20% 89.00%
CHEMBL4208 P20618 Proteasome component C5 82.61% 90.00%
CHEMBL5028 O14672 ADAM10 82.48% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.38% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.06% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.68% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.31% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.00% 97.14%

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.
Neobeguea leandriana

Cross-Links

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PubChem 101253604
LOTUS LTS0171101
wikiData Q105212333