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[(1S,2S,3S,4S,7R,9S,10S,11S,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate

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 537a6f2d-3d33-4014-89be-3f4e24029d69
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(1S,2S,3S,4S,7R,9S,10S,11S,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
SMILES (Canonical) CC1=C2C3(CC1OC(=O)C)C(C4C(C2(C(=O)OC3(C)C)O)(C(CC5C4(CO5)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6
SMILES (Isomeric) CC1=C2[C@@]3(C[C@@H]1OC(=O)C)[C@H]([C@@H]4[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6
InChI InChI=1S/C31H36O11/c1-15-19(39-16(2)32)13-29-22(15)31(37,26(36)42-27(29,4)5)28(6)20(34)12-21-30(14-38-21,41-17(3)33)23(28)24(29)40-25(35)18-10-8-7-9-11-18/h7-11,19-21,23-24,34,37H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,28+,29-,30-,31+/m0/s1
InChI Key KIAGJENBRDLBMJ-FECSOHNSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36O11
Molecular Weight 584.60 g/mol
Exact Mass 584.22576196 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.02
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3S,4S,7R,9S,10S,11S,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9324 93.24%
Caco-2 - 0.7430 74.30%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7627 76.27%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8316 83.16%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9164 91.64%
P-glycoprotein inhibitior + 0.8082 80.82%
P-glycoprotein substrate + 0.7227 72.27%
CYP3A4 substrate + 0.7096 70.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8692 86.92%
CYP3A4 inhibition - 0.7143 71.43%
CYP2C9 inhibition - 0.8213 82.13%
CYP2C19 inhibition - 0.8582 85.82%
CYP2D6 inhibition - 0.8718 87.18%
CYP1A2 inhibition - 0.7829 78.29%
CYP2C8 inhibition + 0.8731 87.31%
CYP inhibitory promiscuity - 0.8436 84.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4478 44.78%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.6246 62.46%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6891 68.91%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5823 58.23%
skin sensitisation - 0.7969 79.69%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5374 53.74%
Acute Oral Toxicity (c) III 0.4717 47.17%
Estrogen receptor binding + 0.8142 81.42%
Androgen receptor binding + 0.7608 76.08%
Thyroid receptor binding + 0.5979 59.79%
Glucocorticoid receptor binding + 0.7157 71.57%
Aromatase binding + 0.6901 69.01%
PPAR gamma + 0.6527 65.27%
Honey bee toxicity - 0.7873 78.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9787 97.87%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.81% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.40% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.69% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.69% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 93.07% 81.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.74% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 90.93% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.57% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.42% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.00% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.80% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.10% 95.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.78% 83.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 88.75% 87.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.33% 97.14%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 87.67% 89.23%
CHEMBL2996 Q05655 Protein kinase C delta 86.44% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.09% 97.09%
CHEMBL4208 P20618 Proteasome component C5 85.64% 90.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.44% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 84.01% 91.19%
CHEMBL5028 O14672 ADAM10 82.48% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.97% 85.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.64% 96.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.94% 89.44%

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.
Taxus wallichiana

Cross-Links

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PubChem 162849158
LOTUS LTS0042725
wikiData Q105141413