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[(1R,2S,3R,4R,5S,6S,8R,13S,17S,22R)-3-formyloxy-6-(furan-3-yl)-8-hydroxy-1,5,17-trimethyl-15,20-dioxo-12,16,19-trioxapentacyclo[11.9.0.02,10.05,9.017,22]docos-9-en-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate

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 806916f9-82e2-4db6-ae7e-618e5364be58
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(1R,2S,3R,4R,5S,6S,8R,13S,17S,22R)-3-formyloxy-6-(furan-3-yl)-8-hydroxy-1,5,17-trimethyl-15,20-dioxo-12,16,19-trioxapentacyclo[11.9.0.02,10.05,9.017,22]docos-9-en-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H42O12/c1-6-16(2)27(38)30(39)44-29-28(43-15-34)26-18(25-20(35)9-19(32(25,29)4)17-7-8-40-12-17)13-41-22-11-24(37)45-31(3)14-42-23(36)10-21(31)33(22,26)5/h7-8,12,15-16,19-22,26-29,35,38H,6,9-11,13-14H2,1-5H3/t16-,19-,20+,21-,22-,26+,27+,28+,29-,31+,32-,33+/m0/s1
InChI Key IGAWJAFLFPMXQD-JCXGWNOXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H42O12
Molecular Weight 630.70 g/mol
Exact Mass 630.26762677 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3R,4R,5S,6S,8R,13S,17S,22R)-3-formyloxy-6-(furan-3-yl)-8-hydroxy-1,5,17-trimethyl-15,20-dioxo-12,16,19-trioxapentacyclo[11.9.0.02,10.05,9.017,22]docos-9-en-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9874 98.74%
Caco-2 - 0.8039 80.39%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7874 78.74%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.7356 73.56%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9669 96.69%
P-glycoprotein inhibitior + 0.7781 77.81%
P-glycoprotein substrate + 0.7453 74.53%
CYP3A4 substrate + 0.7108 71.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8364 83.64%
CYP3A4 inhibition + 0.5738 57.38%
CYP2C9 inhibition - 0.7736 77.36%
CYP2C19 inhibition - 0.8120 81.20%
CYP2D6 inhibition - 0.9441 94.41%
CYP1A2 inhibition - 0.8680 86.80%
CYP2C8 inhibition + 0.7800 78.00%
CYP inhibitory promiscuity - 0.7653 76.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4833 48.33%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.5774 57.74%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6914 69.14%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.7177 71.77%
skin sensitisation - 0.8864 88.64%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8045 80.45%
Acute Oral Toxicity (c) I 0.6033 60.33%
Estrogen receptor binding + 0.8268 82.68%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding + 0.5194 51.94%
Glucocorticoid receptor binding + 0.8339 83.39%
Aromatase binding + 0.7023 70.23%
PPAR gamma + 0.7289 72.89%
Honey bee toxicity - 0.6771 67.71%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9969 99.69%

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 98.76% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.38% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.56% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.70% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.03% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.20% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.95% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.58% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.23% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.69% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.65% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.08% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.93% 95.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.63% 90.24%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.47% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.02% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.91% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 84.20% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.93% 82.69%
CHEMBL5028 O14672 ADAM10 82.79% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.53% 97.28%
CHEMBL4208 P20618 Proteasome component C5 82.44% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.16% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.64% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.45% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.57% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.48% 95.89%

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.
Cipadessa baccifera

Cross-Links

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PubChem 162904260
LOTUS LTS0086894
wikiData Q105112510