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Oxepahyperforin

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 c15b59dd-82f3-4b25-bc69-5f0261d1902f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
SMILES (Canonical) CC(C)C(=O)C12C3=C(C(=O)C(C1=O)(CC(C2(CCC(O3)C(C)(C)O)C)CC=C(C)C)CC=C(C)C)CC=C(C)C
SMILES (Isomeric) CC(C)C(=O)[C@]12C3=C(C(=O)[C@](C1=O)(C[C@@H]([C@]2(CC[C@H](O3)C(C)(C)O)C)CC=C(C)C)CC=C(C)C)CC=C(C)C
InChI InChI=1S/C35H52O5/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3/t25-,27-,33+,34+,35-/m0/s1
InChI Key SUFKQAGGNFAGTD-UXLXDXPVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O5
Molecular Weight 552.80 g/mol
Exact Mass 552.38147475 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 7.90
Atomic LogP (AlogP) 7.64
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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CHEMBL3581587
CHEBI:176026
(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione

2D Structure

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2D Structure of Oxepahyperforin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.5533 55.33%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7863 78.63%
OATP2B1 inhibitior - 0.8497 84.97%
OATP1B1 inhibitior + 0.8636 86.36%
OATP1B3 inhibitior + 0.8181 81.81%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.5436 54.36%
BSEP inhibitior + 0.9208 92.08%
P-glycoprotein inhibitior + 0.6254 62.54%
P-glycoprotein substrate - 0.5232 52.32%
CYP3A4 substrate + 0.6699 66.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.6452 64.52%
CYP2C9 inhibition - 0.7890 78.90%
CYP2C19 inhibition - 0.7621 76.21%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.7363 73.63%
CYP2C8 inhibition - 0.6226 62.26%
CYP inhibitory promiscuity - 0.9051 90.51%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6650 66.50%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9069 90.69%
Skin irritation + 0.5133 51.33%
Skin corrosion - 0.9350 93.50%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5842 58.42%
skin sensitisation - 0.7507 75.07%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6740 67.40%
Acute Oral Toxicity (c) III 0.5923 59.23%
Estrogen receptor binding + 0.6554 65.54%
Androgen receptor binding + 0.6446 64.46%
Thyroid receptor binding + 0.6217 62.17%
Glucocorticoid receptor binding + 0.7244 72.44%
Aromatase binding + 0.6497 64.97%
PPAR gamma + 0.6959 69.59%
Honey bee toxicity - 0.8144 81.44%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9917 99.17%

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 98.68% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.65% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.24% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.04% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.72% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.03% 96.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.74% 95.71%
CHEMBL2581 P07339 Cathepsin D 89.69% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.22% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 88.59% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.55% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.37% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.16% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.92% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.84% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.35% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.15% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.00% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.87% 100.00%
CHEMBL204 P00734 Thrombin 83.51% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.92% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.62% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.48% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.26% 91.19%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.24% 92.78%

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 henryi
Hypericum perforatum

Cross-Links

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PubChem 10650360
NPASS NPC21681
LOTUS LTS0273324
wikiData Q105260867