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Apakaochtodene B

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 9536b878-c6ff-418c-a363-dc3a0897cde1
Taxonomy Organohalogen compounds > Organochlorides
IUPAC Name (2S,3E,4S,6S)-6-bromo-2,4-dichloro-3-(2-chloroethylidene)-1,1-dimethylcyclohexane
SMILES (Canonical) CC1(C(CC(C(=CCCl)C1Cl)Cl)Br)C
SMILES (Isomeric) CC1([C@H](C[C@@H](/C(=C\CCl)/[C@@H]1Cl)Cl)Br)C
InChI InChI=1S/C10H14BrCl3/c1-10(2)8(11)5-7(13)6(3-4-12)9(10)14/h3,7-9H,4-5H2,1-2H3/b6-3+/t7-,8-,9-/m0/s1
InChI Key WMQLQCCLGFMTKH-AFEQIJMISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14BrCl3
Molecular Weight 320.50 g/mol
Exact Mass 317.93445 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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(2S,3E,4S,6S)-6-Bromo-2,4-dichloro-3-(2-chloroethylidene)-1,1-dimethylcyclohexane

2D Structure

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2D Structure of Apakaochtodene B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9920 99.20%
Caco-2 + 0.7209 72.09%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Mitochondria 0.4991 49.91%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8831 88.31%
OATP1B3 inhibitior + 0.9082 90.82%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.9044 90.44%
P-glycoprotein inhibitior - 0.9383 93.83%
P-glycoprotein substrate - 0.9189 91.89%
CYP3A4 substrate + 0.5426 54.26%
CYP2C9 substrate - 0.5957 59.57%
CYP2D6 substrate - 0.7825 78.25%
CYP3A4 inhibition - 0.8279 82.79%
CYP2C9 inhibition - 0.6152 61.52%
CYP2C19 inhibition - 0.5598 55.98%
CYP2D6 inhibition - 0.8812 88.12%
CYP1A2 inhibition - 0.7077 70.77%
CYP2C8 inhibition - 0.8571 85.71%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5352 53.52%
Carcinogenicity (trinary) Non-required 0.6225 62.25%
Eye corrosion - 0.5988 59.88%
Eye irritation - 0.4915 49.15%
Skin irritation + 0.5746 57.46%
Skin corrosion + 0.5500 55.00%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6472 64.72%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.6176 61.76%
skin sensitisation + 0.7440 74.40%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.7539 75.39%
Nephrotoxicity + 0.7475 74.75%
Acute Oral Toxicity (c) III 0.6100 61.00%
Estrogen receptor binding - 0.7867 78.67%
Androgen receptor binding - 0.6948 69.48%
Thyroid receptor binding - 0.6254 62.54%
Glucocorticoid receptor binding - 0.6068 60.68%
Aromatase binding - 0.9166 91.66%
PPAR gamma - 0.6945 69.45%
Honey bee toxicity - 0.6454 64.54%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 1.0000 100.00%

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 94.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.14% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 86.44% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.20% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.17% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.12% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.90% 94.45%

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 10710860
LOTUS LTS0231722
wikiData Q105308768