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[1-Acetyloxy-6-[4-acetyloxy-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 3-methyl-2-oxopentanoate

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 aa993bbb-c0d9-4af6-a984-d283b4f73805
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [1-acetyloxy-6-[4-acetyloxy-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 3-methyl-2-oxopentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H50O16/c1-10-19(2)30(43)33(44)53-32-31(49-18-39)29(20(3)38(46)26(51-21(4)40)13-24(36(32,38)8)23-11-12-48-16-23)35(7)25(14-28(42)47-9)34(6)17-50-37(45,54-34)15-27(35)52-22(5)41/h11-12,16,18-19,24-27,29,31-32,45-46H,3,10,13-15,17H2,1-2,4-9H3
InChI Key HVEDKGXJFZBYBX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H50O16
Molecular Weight 762.80 g/mol
Exact Mass 762.30988550 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 16
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-Acetyloxy-6-[4-acetyloxy-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 3-methyl-2-oxopentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 - 0.8391 83.91%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6881 68.81%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.6878 68.78%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9364 93.64%
BSEP inhibitior + 0.9894 98.94%
P-glycoprotein inhibitior + 0.8072 80.72%
P-glycoprotein substrate + 0.7429 74.29%
CYP3A4 substrate + 0.7279 72.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8624 86.24%
CYP3A4 inhibition + 0.7103 71.03%
CYP2C9 inhibition - 0.6923 69.23%
CYP2C19 inhibition - 0.7712 77.12%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.7669 76.69%
CYP2C8 inhibition + 0.7946 79.46%
CYP inhibitory promiscuity - 0.7686 76.86%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5344 53.44%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.6774 67.74%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.5337 53.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4289 42.89%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5229 52.29%
skin sensitisation - 0.8473 84.73%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6647 66.47%
Acute Oral Toxicity (c) III 0.3455 34.55%
Estrogen receptor binding + 0.7689 76.89%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding + 0.5943 59.43%
Glucocorticoid receptor binding + 0.8044 80.44%
Aromatase binding + 0.6605 66.05%
PPAR gamma + 0.7744 77.44%
Honey bee toxicity - 0.6512 65.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.44% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.98% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.47% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.62% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.66% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.60% 86.33%
CHEMBL4208 P20618 Proteasome component C5 89.39% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.26% 92.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.95% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.86% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.61% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.52% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.94% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 86.46% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.41% 95.50%
CHEMBL2581 P07339 Cathepsin D 86.28% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 85.47% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.18% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.49% 91.24%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.92% 80.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.75% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.73% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.64% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.37% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.71% 97.28%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.30% 89.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.83% 96.90%
CHEMBL5028 O14672 ADAM10 80.07% 97.50%

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 rubra

Cross-Links

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PubChem 73826745
LOTUS LTS0008596
wikiData Q105034197