(7,10,13-Triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl) 3-(dimethylamino)-3-phenylpropanoate

Details

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Internal ID 5488bc13-9d8f-4036-b666-406ea3cc6114
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name (7,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl) 3-(dimethylamino)-3-phenylpropanoate
SMILES (Canonical) CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)O)C(CC3OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C
SMILES (Isomeric) CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)O)C(CC3OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C
InChI InChI=1S/C37H49NO10/c1-20-29(45-21(2)39)16-26-28(42)15-25-19-37(7,35(44)34(47-23(4)41)33(20)36(26,5)6)31(46-22(3)40)18-30(25)48-32(43)17-27(38(8)9)24-13-11-10-12-14-24/h10-15,26-31,34,42H,16-19H2,1-9H3
InChI Key RCIUMFLCSOZFND-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H49NO10
Molecular Weight 667.80 g/mol
Exact Mass 667.33564676 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 11
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 (7,10,13-Triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl) 3-(dimethylamino)-3-phenylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9870 98.70%
Caco-2 - 0.8049 80.49%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6761 67.61%
OATP2B1 inhibitior + 0.5755 57.55%
OATP1B1 inhibitior + 0.7931 79.31%
OATP1B3 inhibitior + 0.8594 85.94%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9926 99.26%
P-glycoprotein inhibitior + 0.8795 87.95%
P-glycoprotein substrate + 0.5985 59.85%
CYP3A4 substrate + 0.7095 70.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7164 71.64%
CYP3A4 inhibition - 0.5145 51.45%
CYP2C9 inhibition - 0.8031 80.31%
CYP2C19 inhibition - 0.8218 82.18%
CYP2D6 inhibition - 0.8734 87.34%
CYP1A2 inhibition - 0.7670 76.70%
CYP2C8 inhibition + 0.5820 58.20%
CYP inhibitory promiscuity - 0.8672 86.72%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5140 51.40%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.7346 73.46%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5081 50.81%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.5826 58.26%
skin sensitisation - 0.8426 84.26%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7788 77.88%
Acute Oral Toxicity (c) III 0.5854 58.54%
Estrogen receptor binding + 0.7891 78.91%
Androgen receptor binding + 0.6764 67.64%
Thyroid receptor binding + 0.5674 56.74%
Glucocorticoid receptor binding + 0.8376 83.76%
Aromatase binding + 0.6308 63.08%
PPAR gamma + 0.7914 79.14%
Honey bee toxicity - 0.5980 59.80%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9947 99.47%

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 98.65% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.29% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.29% 94.62%
CHEMBL221 P23219 Cyclooxygenase-1 95.16% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.90% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.68% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.97% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.04% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 86.93% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 86.33% 83.82%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.21% 95.89%
CHEMBL5028 O14672 ADAM10 85.17% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.42% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.93% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.40% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.39% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.37% 99.17%

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 canadensis

Cross-Links

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PubChem 162911417
LOTUS LTS0079156
wikiData Q105233697