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[16-Benzamido-7-[1-(dimethylamino)ethyl]-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-8-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 107b45c1-028f-40d9-921b-2dbfd60508f2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [16-benzamido-7-[1-(dimethylamino)ethyl]-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-8-yl] acetate
SMILES (Canonical) CC(C1C(CC2(C1(CC=C3C2CCC4C5(COC4(C3)C=CC5NC(=O)C6=CC=CC=C6)C)C)C)OC(=O)C)N(C)C
SMILES (Isomeric) CC(C1C(CC2(C1(CC=C3C2CCC4C5(COC4(C3)C=CC5NC(=O)C6=CC=CC=C6)C)C)C)OC(=O)C)N(C)C
InChI InChI=1S/C35H48N2O4/c1-22(37(6)7)30-27(41-23(2)38)20-34(5)26-13-14-28-32(3)21-40-35(28,19-25(26)15-17-33(30,34)4)18-16-29(32)36-31(39)24-11-9-8-10-12-24/h8-12,15-16,18,22,26-30H,13-14,17,19-21H2,1-7H3,(H,36,39)
InChI Key KJENSRFCLYHWHZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48N2O4
Molecular Weight 560.80 g/mol
Exact Mass 560.36140802 g/mol
Topological Polar Surface Area (TPSA) 67.90 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.79
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [16-Benzamido-7-[1-(dimethylamino)ethyl]-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.01,14.03,11.06,10]icosa-3,17-dien-8-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 + 0.9739 97.39%
Caco-2 - 0.7572 75.72%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6289 62.89%
OATP2B1 inhibitior - 0.7191 71.91%
OATP1B1 inhibitior + 0.8441 84.41%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7359 73.59%
BSEP inhibitior + 0.9809 98.09%
P-glycoprotein inhibitior + 0.8185 81.85%
P-glycoprotein substrate + 0.6480 64.80%
CYP3A4 substrate + 0.7028 70.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7756 77.56%
CYP3A4 inhibition + 0.7041 70.41%
CYP2C9 inhibition - 0.7022 70.22%
CYP2C19 inhibition - 0.6795 67.95%
CYP2D6 inhibition - 0.8981 89.81%
CYP1A2 inhibition - 0.7442 74.42%
CYP2C8 inhibition + 0.7025 70.25%
CYP inhibitory promiscuity - 0.6908 69.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5747 57.47%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7639 76.39%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.5183 51.83%
Human Ether-a-go-go-Related Gene inhibition + 0.8344 83.44%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5788 57.88%
skin sensitisation - 0.8545 85.45%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4715 47.15%
Acute Oral Toxicity (c) III 0.6078 60.78%
Estrogen receptor binding + 0.7949 79.49%
Androgen receptor binding + 0.7520 75.20%
Thyroid receptor binding + 0.6062 60.62%
Glucocorticoid receptor binding + 0.7710 77.10%
Aromatase binding + 0.7201 72.01%
PPAR gamma + 0.7658 76.58%
Honey bee toxicity - 0.6872 68.72%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9973 99.73%

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 98.52% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.04% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.80% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.55% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 89.32% 91.49%
CHEMBL205 P00918 Carbonic anhydrase II 89.25% 98.44%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.86% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.82% 94.62%
CHEMBL5028 O14672 ADAM10 88.73% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 88.02% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.53% 94.08%
CHEMBL4072 P07858 Cathepsin B 86.97% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.97% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.70% 96.47%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 86.30% 91.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.29% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.67% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.36% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.70% 94.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.09% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.59% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.37% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.81% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.69% 95.71%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.44% 87.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.61% 100.00%
CHEMBL268 P43235 Cathepsin K 80.19% 96.85%

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.
Buxus hildebrandtii

Cross-Links

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PubChem 162916812
LOTUS LTS0246433
wikiData Q104888444