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[20-Benzamido-9-[1-(dimethylamino)ethyl]-1,6,10-trimethyl-18-oxapentacyclo[15.2.1.02,15.05,13.06,10]icosa-12,15-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 50bdc1f9-6443-46e0-bff1-d07134072bd5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [20-benzamido-9-[1-(dimethylamino)ethyl]-1,6,10-trimethyl-18-oxapentacyclo[15.2.1.02,15.05,13.06,10]icosa-12,15-dien-8-yl] acetate
SMILES (Canonical) CC(C1C(CC2(C1(CC=C3C2CCC4C(=CC5C(C4(CO5)C)NC(=O)C6=CC=CC=C6)C3)C)C)OC(=O)C)N(C)C
SMILES (Isomeric) CC(C1C(CC2(C1(CC=C3C2CCC4C(=CC5C(C4(CO5)C)NC(=O)C6=CC=CC=C6)C3)C)C)OC(=O)C)N(C)C
InChI InChI=1S/C35H48N2O4/c1-21(37(6)7)30-29(41-22(2)38)19-35(5)27-14-13-26-25(17-24(27)15-16-34(30,35)4)18-28-31(33(26,3)20-40-28)36-32(39)23-11-9-8-10-12-23/h8-12,15,18,21,26-31H,13-14,16-17,19-20H2,1-7H3,(H,36,39)
InChI Key LEZNRQJMGICGFC-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 5.30
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 [20-Benzamido-9-[1-(dimethylamino)ethyl]-1,6,10-trimethyl-18-oxapentacyclo[15.2.1.02,15.05,13.06,10]icosa-12,15-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 + 0.9625 96.25%
Caco-2 - 0.7554 75.54%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6231 62.31%
OATP2B1 inhibitior - 0.7158 71.58%
OATP1B1 inhibitior + 0.8495 84.95%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.5654 56.54%
OCT2 inhibitior - 0.7359 73.59%
BSEP inhibitior + 0.9704 97.04%
P-glycoprotein inhibitior + 0.8052 80.52%
P-glycoprotein substrate + 0.6577 65.77%
CYP3A4 substrate + 0.7148 71.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7553 75.53%
CYP3A4 inhibition + 0.6322 63.22%
CYP2C9 inhibition - 0.7310 73.10%
CYP2C19 inhibition - 0.6843 68.43%
CYP2D6 inhibition - 0.8990 89.90%
CYP1A2 inhibition - 0.7623 76.23%
CYP2C8 inhibition + 0.6918 69.18%
CYP inhibitory promiscuity - 0.6753 67.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5762 57.62%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9444 94.44%
Skin irritation - 0.7664 76.64%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis + 0.5317 53.17%
Human Ether-a-go-go-Related Gene inhibition + 0.8419 84.19%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5244 52.44%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5542 55.42%
Acute Oral Toxicity (c) III 0.6088 60.88%
Estrogen receptor binding + 0.7728 77.28%
Androgen receptor binding + 0.7317 73.17%
Thyroid receptor binding + 0.5820 58.20%
Glucocorticoid receptor binding + 0.7938 79.38%
Aromatase binding + 0.7246 72.46%
PPAR gamma + 0.7735 77.35%
Honey bee toxicity - 0.6819 68.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9963 99.63%

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 96.49% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.59% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.16% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.98% 94.62%
CHEMBL5028 O14672 ADAM10 92.33% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.85% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.76% 94.23%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.15% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.06% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.20% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.17% 97.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.95% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.73% 99.17%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 83.64% 89.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.60% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.67% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 82.64% 91.19%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.62% 94.97%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.01% 91.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.82% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.65% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.41% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.35% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.26% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.20% 100.00%

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 163028177
LOTUS LTS0131670
wikiData Q104888632