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2-(4,7,8,10,13-Pentaacetyloxy-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-2-yl)propan-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 1715b993-1cc9-4fc9-bdfd-73533dd67a82
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 2-(4,7,8,10,13-pentaacetyloxy-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-2-yl)propan-2-yl benzoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC(C4(C3C(C2(CC1OC(=O)C)C(C)(C)OC(=O)C5=CC=CC=C5)OC4)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1=C2C(C(C3(C(CC(C4(C3C(C2(CC1OC(=O)C)C(C)(C)OC(=O)C5=CC=CC=C5)OC4)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)51-33(44)24-13-11-10-12-14-24)28(18)29(48-21(4)40)31(49-22(5)41)35(9)27(47-20(3)39)15-26(43)37(50-23(6)42)17-45-32(36)30(35)37/h10-14,25-27,29-32,43H,15-17H2,1-9H3
InChI Key GPIUIJXTLDGVBC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H46O14
Molecular Weight 714.80 g/mol
Exact Mass 714.28875614 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 14
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(4,7,8,10,13-Pentaacetyloxy-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-2-yl)propan-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 + 0.9960 99.60%
Caco-2 - 0.8012 80.12%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8272 82.72%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.8957 89.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7864 78.64%
BSEP inhibitior + 0.9884 98.84%
P-glycoprotein inhibitior + 0.8677 86.77%
P-glycoprotein substrate + 0.6996 69.96%
CYP3A4 substrate + 0.7056 70.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8568 85.68%
CYP3A4 inhibition - 0.6445 64.45%
CYP2C9 inhibition - 0.5707 57.07%
CYP2C19 inhibition - 0.7635 76.35%
CYP2D6 inhibition - 0.9250 92.50%
CYP1A2 inhibition - 0.6874 68.74%
CYP2C8 inhibition + 0.8755 87.55%
CYP inhibitory promiscuity - 0.8661 86.61%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5538 55.38%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.6488 64.88%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5142 51.42%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.5283 52.83%
skin sensitisation - 0.7803 78.03%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.4717 47.17%
Acute Oral Toxicity (c) I 0.3144 31.44%
Estrogen receptor binding + 0.7819 78.19%
Androgen receptor binding + 0.7508 75.08%
Thyroid receptor binding + 0.6118 61.18%
Glucocorticoid receptor binding + 0.7450 74.50%
Aromatase binding + 0.6734 67.34%
PPAR gamma + 0.7513 75.13%
Honey bee toxicity - 0.6438 64.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9968 99.68%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.70% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.27% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.97% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.44% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.98% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.77% 94.62%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 95.33% 87.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.20% 96.09%
CHEMBL5028 O14672 ADAM10 88.97% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.40% 95.50%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.89% 81.11%
CHEMBL1914 P06276 Butyrylcholinesterase 87.40% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.72% 95.56%
CHEMBL2535 P11166 Glucose transporter 86.60% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.76% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.40% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.03% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.85% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.51% 93.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.34% 93.04%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.56% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.49% 93.56%

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 mairei

Cross-Links

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PubChem 85388927
LOTUS LTS0133276
wikiData Q105014856