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[6-[3-acetyloxy-2-[2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-5-methoxy-5-oxopentan-2-yl]-5-formyloxy-7a-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-hydroxy-4-methylhexanoate

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 75132f98-1b37-42d1-8913-9baa2c3f1920
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [6-[3-acetyloxy-2-[2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-5-methoxy-5-oxopentan-2-yl]-5-formyloxy-7a-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-hydroxy-4-methylhexanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H50O17/c1-9-17(2)22(41)12-28(45)52-32-31(50-16-39)30(18(3)37(48)24(42)11-21(36(32,37)7)20-10-27(44)53-33(20)47)35(6,23-13-29(46)54-34(23,5)15-38)25(51-19(4)40)14-26(43)49-8/h10,16-17,21-23,25,30-33,38,41,47-48H,3,9,11-15H2,1-2,4-8H3
InChI Key ORJWKHBJSKHFOR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H50O17
Molecular Weight 766.80 g/mol
Exact Mass 766.30480012 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.37
H-Bond Acceptor 17
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[3-acetyloxy-2-[2-(hydroxymethyl)-2-methyl-5-oxooxolan-3-yl]-5-methoxy-5-oxopentan-2-yl]-5-formyloxy-7a-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-hydroxy-4-methylhexanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9858 98.58%
Caco-2 - 0.8472 84.72%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7232 72.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7855 78.55%
OATP1B3 inhibitior + 0.9558 95.58%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9364 93.64%
BSEP inhibitior + 0.9145 91.45%
P-glycoprotein inhibitior + 0.7881 78.81%
P-glycoprotein substrate + 0.7941 79.41%
CYP3A4 substrate + 0.7281 72.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8955 89.55%
CYP3A4 inhibition + 0.6949 69.49%
CYP2C9 inhibition - 0.8005 80.05%
CYP2C19 inhibition - 0.8846 88.46%
CYP2D6 inhibition - 0.9539 95.39%
CYP1A2 inhibition - 0.8776 87.76%
CYP2C8 inhibition + 0.7343 73.43%
CYP inhibitory promiscuity - 0.8698 86.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5018 50.18%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.5623 56.23%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4768 47.68%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.6974 69.74%
skin sensitisation - 0.8873 88.73%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.5591 55.91%
Acute Oral Toxicity (c) III 0.3259 32.59%
Estrogen receptor binding + 0.7543 75.43%
Androgen receptor binding + 0.7503 75.03%
Thyroid receptor binding + 0.5352 53.52%
Glucocorticoid receptor binding + 0.7724 77.24%
Aromatase binding + 0.6476 64.76%
PPAR gamma + 0.7589 75.89%
Honey bee toxicity - 0.6491 64.91%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9864 98.64%

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 99.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.09% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.63% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.67% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.93% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.76% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 92.74% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.69% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.29% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.26% 95.89%
CHEMBL4801 P29466 Caspase-1 90.09% 96.85%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.64% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.27% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 87.80% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.57% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.13% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.94% 97.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.91% 95.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.13% 89.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.05% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.89% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.16% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.68% 89.00%
CHEMBL2535 P11166 Glucose transporter 82.47% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.14% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.98% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.79% 96.90%

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.
Didymocheton gaudichaudianum

Cross-Links

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PubChem 163024976
LOTUS LTS0018221
wikiData Q105197613