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Soppiline 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 b15c3613-8df3-4522-bce9-b56136a41320
Taxonomy Benzenoids > Phenols > Benzenediols > Resorcinols
IUPAC Name 5-[(2Z,4E,6Z,15E)-15-methylheptadeca-2,4,6,15-tetraenyl]benzene-1,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H34O2/c1-3-21(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-23(25)20-24(26)19-22/h3,5,7,9,11,13,15,18-20,25-26H,4,6,8,10,12,14,16-17H2,1-2H3/b7-5-,11-9+,15-13-,21-3+
InChI Key IBTUEOUYYLIJLK-LOFTVMHWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H34O2
Molecular Weight 354.50 g/mol
Exact Mass 354.255880323 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.40
Atomic LogP (AlogP) 7.01
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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CHEBI:167549
5-[(2Z,4E,6Z,15E)-15-methylheptadeca-2,4,6,15-tetraen-1-yl]benzene-1,3-diol

2D Structure

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2D Structure of Soppiline B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9871 98.71%
Caco-2 + 0.4930 49.30%
Blood Brain Barrier + 0.5149 51.49%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6246 62.46%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.7862 78.62%
OATP1B3 inhibitior + 0.9546 95.46%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7588 75.88%
BSEP inhibitior + 0.8466 84.66%
P-glycoprotein inhibitior + 0.7259 72.59%
P-glycoprotein substrate - 0.7444 74.44%
CYP3A4 substrate - 0.5535 55.35%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate - 0.6697 66.97%
CYP3A4 inhibition + 0.8521 85.21%
CYP2C9 inhibition - 0.5864 58.64%
CYP2C19 inhibition - 0.5077 50.77%
CYP2D6 inhibition - 0.7335 73.35%
CYP1A2 inhibition + 0.7304 73.04%
CYP2C8 inhibition - 0.5651 56.51%
CYP inhibitory promiscuity + 0.7748 77.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7739 77.39%
Carcinogenicity (trinary) Non-required 0.6267 62.67%
Eye corrosion - 0.8578 85.78%
Eye irritation - 0.6709 67.09%
Skin irritation + 0.5144 51.44%
Skin corrosion - 0.6896 68.96%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8656 86.56%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation + 0.7733 77.33%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5339 53.39%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.6235 62.35%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8907 89.07%
Androgen receptor binding + 0.5662 56.62%
Thyroid receptor binding + 0.6258 62.58%
Glucocorticoid receptor binding + 0.7207 72.07%
Aromatase binding + 0.6890 68.90%
PPAR gamma + 0.8396 83.96%
Honey bee toxicity - 0.9593 95.93%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.9903 99.03%

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 97.49% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.73% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.78% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.02% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.65% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 89.28% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146682269
LOTUS LTS0186398
wikiData Q105110780