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[(9S,13R,14R,17R)-9-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-14-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 2a99f727-9b80-43e3-b09f-45abb24e128c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(9S,13R,14R,17R)-9-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-14-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42O7/c1-18-8-10-25(38-28(18)35)19(2)24-17-26(37-20(3)33)31(7)23-13-15-32(36)22(9-11-27(34)39-29(32,4)5)16-21(23)12-14-30(24,31)6/h8-9,11,16,19,24-26,36H,10,12-15,17H2,1-7H3/t19-,24?,25+,26+,30+,31+,32-/m0/s1
InChI Key XJXZBYGMEHOTKU-SGPVYNPZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H42O7
Molecular Weight 538.70 g/mol
Exact Mass 538.29305367 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.28
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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[hydroxy-tetramethyl-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-oxo-[?]yl] acetate

2D Structure

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2D Structure of [(9S,13R,14R,17R)-9-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-14-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 + 0.9873 98.73%
Caco-2 - 0.7066 70.66%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8326 83.26%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.8188 81.88%
OATP1B3 inhibitior - 0.2134 21.34%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.9850 98.50%
P-glycoprotein inhibitior + 0.8550 85.50%
P-glycoprotein substrate + 0.5766 57.66%
CYP3A4 substrate + 0.7203 72.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9185 91.85%
CYP3A4 inhibition - 0.7630 76.30%
CYP2C9 inhibition - 0.8085 80.85%
CYP2C19 inhibition - 0.9200 92.00%
CYP2D6 inhibition - 0.9453 94.53%
CYP1A2 inhibition - 0.8828 88.28%
CYP2C8 inhibition + 0.6301 63.01%
CYP inhibitory promiscuity - 0.9657 96.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6310 63.10%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9224 92.24%
Skin irritation + 0.5135 51.35%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5377 53.77%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6232 62.32%
skin sensitisation - 0.7857 78.57%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5665 56.65%
Acute Oral Toxicity (c) IV 0.5010 50.10%
Estrogen receptor binding + 0.7829 78.29%
Androgen receptor binding + 0.7755 77.55%
Thyroid receptor binding + 0.6241 62.41%
Glucocorticoid receptor binding + 0.8529 85.29%
Aromatase binding + 0.8173 81.73%
PPAR gamma + 0.6996 69.96%
Honey bee toxicity - 0.7246 72.46%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9872 98.72%

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 98.58% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.82% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.93% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.55% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.99% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.15% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.66% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 92.33% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 92.29% 94.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.71% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.44% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.30% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.04% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.80% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.12% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.89% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.38% 97.09%
CHEMBL5028 O14672 ADAM10 83.02% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.88% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.64% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.12% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 49770537
LOTUS LTS0117308
wikiData Q105329317