Olympicin B

Details

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Internal ID dc600aa7-c495-4be9-b2c0-5dda774910f3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (2S)-1-[2,4-dihydroxy-6-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]phenyl]-2-methylbutan-1-one
SMILES (Canonical) CCC(C)C(=O)C1=C(C=C(C=C1OCC=C(C)CC=CC(C)(C)O)O)O
SMILES (Isomeric) CC[C@H](C)C(=O)C1=C(C=C(C=C1OC/C=C(\C)/C/C=C/C(C)(C)O)O)O
InChI InChI=1S/C21H30O5/c1-6-15(3)20(24)19-17(23)12-16(22)13-18(19)26-11-9-14(2)8-7-10-21(4,5)25/h7,9-10,12-13,15,22-23,25H,6,8,11H2,1-5H3/b10-7+,14-9+/t15-/m0/s1
InChI Key YQCPAHSZPXSDHS-PVKPBJJJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H30O5
Molecular Weight 362.50 g/mol
Exact Mass 362.20932405 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.37
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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CHEMBL2023359

2D Structure

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2D Structure of Olympicin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 + 0.6762 67.62%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8625 86.25%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.8127 81.27%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8663 86.63%
P-glycoprotein inhibitior - 0.5545 55.45%
P-glycoprotein substrate - 0.7036 70.36%
CYP3A4 substrate + 0.5533 55.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8369 83.69%
CYP3A4 inhibition + 0.5954 59.54%
CYP2C9 inhibition + 0.6933 69.33%
CYP2C19 inhibition + 0.7502 75.02%
CYP2D6 inhibition - 0.7850 78.50%
CYP1A2 inhibition + 0.8382 83.82%
CYP2C8 inhibition + 0.6133 61.33%
CYP inhibitory promiscuity + 0.8112 81.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7723 77.23%
Carcinogenicity (trinary) Non-required 0.6405 64.05%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8918 89.18%
Skin irritation - 0.7374 73.74%
Skin corrosion - 0.9617 96.17%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7862 78.62%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5051 50.51%
skin sensitisation + 0.5413 54.13%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7418 74.18%
Acute Oral Toxicity (c) III 0.6753 67.53%
Estrogen receptor binding + 0.8992 89.92%
Androgen receptor binding + 0.5210 52.10%
Thyroid receptor binding + 0.7507 75.07%
Glucocorticoid receptor binding + 0.6630 66.30%
Aromatase binding + 0.7025 70.25%
PPAR gamma + 0.7335 73.35%
Honey bee toxicity - 0.8758 87.58%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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 95.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.39% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.92% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.34% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.15% 96.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.91% 100.00%
CHEMBL4208 P20618 Proteasome component C5 89.59% 90.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.18% 97.21%
CHEMBL1937 Q92769 Histone deacetylase 2 87.76% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.65% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.62% 82.50%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 86.32% 98.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.43% 97.23%
CHEMBL2535 P11166 Glucose transporter 84.24% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.14% 86.33%
CHEMBL236 P41143 Delta opioid receptor 83.29% 99.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.97% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.65% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.50% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.39% 96.00%

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.
Hypericum olympicum

Cross-Links

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PubChem 57379192
LOTUS LTS0265208
wikiData Q105352148