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(3E,6R,10E)-12-[3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl]-2-hydroxy-2,6,10-trimethyldodeca-3,10-dien-5-one

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 dfff2674-c79e-4afc-9e43-2de23c7fd6f4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (3E,6R,10E)-12-[3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl]-2-hydroxy-2,6,10-trimethyldodeca-3,10-dien-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H40BrNO4/c1-18(9-8-10-19(2)22(29)13-15-26(3,4)31)11-12-20-17-23(30)25(32-7)24(27)21(20)14-16-28(5)6/h11,13,15,17,19,30-31H,8-10,12,14,16H2,1-7H3/b15-13+,18-11+/t19-/m1/s1
InChI Key KVYNONOLWFDHIW-BAVCCXCYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40BrNO4
Molecular Weight 510.50 g/mol
Exact Mass 509.21407 g/mol
Topological Polar Surface Area (TPSA) 70.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3E,6R,10E)-12-[3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl]-2-hydroxy-2,6,10-trimethyldodeca-3,10-dien-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9621 96.21%
Caco-2 - 0.5665 56.65%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8209 82.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8214 82.14%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9680 96.80%
P-glycoprotein inhibitior + 0.7178 71.78%
P-glycoprotein substrate + 0.5235 52.35%
CYP3A4 substrate + 0.6853 68.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7243 72.43%
CYP3A4 inhibition - 0.7035 70.35%
CYP2C9 inhibition - 0.6181 61.81%
CYP2C19 inhibition - 0.6957 69.57%
CYP2D6 inhibition - 0.6636 66.36%
CYP1A2 inhibition - 0.6084 60.84%
CYP2C8 inhibition + 0.4509 45.09%
CYP inhibitory promiscuity - 0.6966 69.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6619 66.19%
Carcinogenicity (trinary) Non-required 0.6106 61.06%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9576 95.76%
Skin irritation - 0.7270 72.70%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7278 72.78%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5176 51.76%
skin sensitisation - 0.7665 76.65%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9628 96.28%
Acute Oral Toxicity (c) III 0.5304 53.04%
Estrogen receptor binding + 0.6422 64.22%
Androgen receptor binding + 0.5466 54.66%
Thyroid receptor binding + 0.7429 74.29%
Glucocorticoid receptor binding + 0.6671 66.71%
Aromatase binding + 0.6904 69.04%
PPAR gamma + 0.5961 59.61%
Honey bee toxicity - 0.7796 77.96%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9954 99.54%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.61% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.73% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.30% 99.17%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 91.37% 92.68%
CHEMBL236 P41143 Delta opioid receptor 91.30% 99.35%
CHEMBL240 Q12809 HERG 89.19% 89.76%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.16% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.63% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.59% 96.90%
CHEMBL4015 P41597 C-C chemokine receptor type 2 85.30% 98.57%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.13% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.00% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.94% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.93% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.30% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.73% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.95% 90.08%
CHEMBL2535 P11166 Glucose transporter 81.57% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.48% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.75% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.74% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.46% 89.00%

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.
There are no matching plants.

Cross-Links

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PubChem 10006545
LOTUS LTS0175648
wikiData Q105146807