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[(E,2R,3R)-5-[(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-trien-5-yl]-3-methylpent-4-en-2-yl] (2S)-2-methoxy-2-phenylacetate

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 022d6fd2-4810-4cbf-b6ee-0564510af686
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzylethers
IUPAC Name [(E,2R,3R)-5-[(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-trien-5-yl]-3-methylpent-4-en-2-yl] (2S)-2-methoxy-2-phenylacetate
SMILES (Canonical) CC1C(OC(=O)C2C1(OC3(C2C4=COC(=CC4=C(C3=O)Cl)C=CC(C)C(C)OC(=O)C(C5=CC=CC=C5)OC)C)O)C
SMILES (Isomeric) C[C@@H]1[C@H](OC(=O)[C@H]2[C@@]1(O[C@]3([C@@H]2C4=COC(=CC4=C(C3=O)Cl)/C=C/[C@@H](C)[C@@H](C)OC(=O)[C@H](C5=CC=CC=C5)OC)C)O)C
InChI InChI=1S/C32H35ClO9/c1-16(18(3)40-30(36)27(38-6)20-10-8-7-9-11-20)12-13-21-14-22-23(15-39-21)24-25-29(35)41-19(4)17(2)32(25,37)42-31(24,5)28(34)26(22)33/h7-19,24-25,27,37H,1-6H3/b13-12+/t16-,17-,18-,19-,24-,25+,27+,31+,32-/m1/s1
InChI Key YGYZBXBBPDYHSJ-DERQYMCZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H35ClO9
Molecular Weight 599.10 g/mol
Exact Mass 598.1969604 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E,2R,3R)-5-[(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-trien-5-yl]-3-methylpent-4-en-2-yl] (2S)-2-methoxy-2-phenylacetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.7783 77.83%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6738 67.38%
OATP2B1 inhibitior - 0.5633 56.33%
OATP1B1 inhibitior + 0.8114 81.14%
OATP1B3 inhibitior + 0.8269 82.69%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9217 92.17%
P-glycoprotein inhibitior + 0.8062 80.62%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7192 71.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8885 88.85%
CYP3A4 inhibition - 0.5093 50.93%
CYP2C9 inhibition - 0.7696 76.96%
CYP2C19 inhibition - 0.6902 69.02%
CYP2D6 inhibition - 0.8627 86.27%
CYP1A2 inhibition - 0.8080 80.80%
CYP2C8 inhibition + 0.6843 68.43%
CYP inhibitory promiscuity - 0.5072 50.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8619 86.19%
Carcinogenicity (trinary) Danger 0.8489 84.89%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9347 93.47%
Skin irritation - 0.6845 68.45%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7218 72.18%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.6302 63.02%
skin sensitisation - 0.7702 77.02%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.4777 47.77%
Estrogen receptor binding + 0.7647 76.47%
Androgen receptor binding + 0.7792 77.92%
Thyroid receptor binding + 0.6614 66.14%
Glucocorticoid receptor binding + 0.8064 80.64%
Aromatase binding + 0.6421 64.21%
PPAR gamma + 0.7151 71.51%
Honey bee toxicity - 0.6133 61.33%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6573 65.73%
Fish aquatic toxicity + 0.9820 98.20%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.45% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.03% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.76% 91.11%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.19% 94.08%
CHEMBL2581 P07339 Cathepsin D 88.25% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.99% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.62% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 84.87% 94.73%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.40% 94.62%
CHEMBL240 Q12809 HERG 83.38% 89.76%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.08% 96.61%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.98% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.74% 86.92%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.59% 95.00%
CHEMBL5028 O14672 ADAM10 81.12% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.11% 89.44%
CHEMBL1937 Q92769 Histone deacetylase 2 80.09% 94.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.02% 95.50%

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 162913927
LOTUS LTS0189972
wikiData Q105348314