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Sodorifen

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 3389ede7-8483-4886-bba1-7b1d16802d52
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
IUPAC Name (1R,2S,4R,5S)-1,2,4,5,6,7,8-heptamethyl-3-methylidenebicyclo[3.2.1]oct-6-ene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H26/c1-9-10(2)15(7)12(4)13(5)16(8,11(9)3)14(15)6/h10-11,14H,1H2,2-8H3/t10-,11+,14?,15-,16+
InChI Key GXPHTJFKVOCWKQ-PDLCYRHZSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C16H26
Molecular Weight 218.38 g/mol
Exact Mass 218.203450829 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.83
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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CHEBI:143611
C22208
8-anti-1,2,4,5,6,7,8-heptamethyl-3-methylenebicyclo[3.2.1]oct-6-ene
(1R,2S,4R,5S,8-anti)-1,2,4,5,6,7,8-heptamethyl-3-methylenebicyclo[3.2.1]oct-6-ene

2D Structure

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2D Structure of Sodorifen

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9889 98.89%
Caco-2 - 0.5292 52.92%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Lysosomes 0.7988 79.88%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.9213 92.13%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9472 94.72%
P-glycoprotein inhibitior - 0.8443 84.43%
P-glycoprotein substrate - 0.9249 92.49%
CYP3A4 substrate - 0.5778 57.78%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8117 81.17%
CYP3A4 inhibition + 0.6183 61.83%
CYP2C9 inhibition - 0.8429 84.29%
CYP2C19 inhibition - 0.7045 70.45%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.7954 79.54%
CYP2C8 inhibition - 0.9114 91.14%
CYP inhibitory promiscuity - 0.5464 54.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5817 58.17%
Carcinogenicity (trinary) Non-required 0.4622 46.22%
Eye corrosion - 0.6335 63.35%
Eye irritation + 0.8680 86.80%
Skin irritation + 0.7289 72.89%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5845 58.45%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.8125 81.25%
skin sensitisation + 0.8720 87.20%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.6686 66.86%
Nephrotoxicity - 0.5520 55.20%
Acute Oral Toxicity (c) III 0.8399 83.99%
Estrogen receptor binding - 0.5887 58.87%
Androgen receptor binding - 0.4839 48.39%
Thyroid receptor binding - 0.5435 54.35%
Glucocorticoid receptor binding - 0.8223 82.23%
Aromatase binding - 0.5276 52.76%
PPAR gamma - 0.6896 68.96%
Honey bee toxicity - 0.8621 86.21%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9848 98.48%

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
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.41% 86.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.05% 92.94%

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 46187193
LOTUS LTS0180987
wikiData Q105023285