Papuaforin E

Details

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Internal ID 04d711bb-e831-454e-af9e-3ece3ff2579c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (1S,9R,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
SMILES (Canonical) CC(C)C(=O)C12C(=O)C3=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)C)OC(C=C3)(C)C
SMILES (Isomeric) CC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)C)OC(C=C3)(C)C
InChI InChI=1S/C31H44O4/c1-19(2)12-11-16-30(10)22(14-13-20(3)4)18-29(9)26-23(15-17-28(7,8)35-26)25(33)31(30,27(29)34)24(32)21(5)6/h12-13,15,17,21-22H,11,14,16,18H2,1-10H3/t22-,29+,30+,31-/m1/s1
InChI Key FJWIFMCUHVVWDK-IVOSJFOISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H44O4
Molecular Weight 480.70 g/mol
Exact Mass 480.32395988 g/mol
Topological Polar Surface Area (TPSA) 60.40 Ų
XlogP 7.60
Atomic LogP (AlogP) 7.10
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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CHEMBL459419

2D Structure

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2D Structure of Papuaforin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9923 99.23%
Caco-2 + 0.6182 61.82%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7264 72.64%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8555 85.55%
OATP1B3 inhibitior + 0.9476 94.76%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8359 83.59%
P-glycoprotein inhibitior + 0.6555 65.55%
P-glycoprotein substrate - 0.5465 54.65%
CYP3A4 substrate + 0.6498 64.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition - 0.6387 63.87%
CYP2C9 inhibition - 0.8401 84.01%
CYP2C19 inhibition - 0.9070 90.70%
CYP2D6 inhibition - 0.9435 94.35%
CYP1A2 inhibition - 0.6536 65.36%
CYP2C8 inhibition - 0.7070 70.70%
CYP inhibitory promiscuity - 0.7594 75.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6780 67.80%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.8806 88.06%
Skin irritation - 0.5454 54.54%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8433 84.33%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.6330 63.30%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5570 55.70%
Acute Oral Toxicity (c) III 0.7442 74.42%
Estrogen receptor binding + 0.7476 74.76%
Androgen receptor binding + 0.5904 59.04%
Thyroid receptor binding + 0.7531 75.31%
Glucocorticoid receptor binding + 0.7045 70.45%
Aromatase binding + 0.6691 66.91%
PPAR gamma + 0.6991 69.91%
Honey bee toxicity - 0.8200 82.00%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9945 99.45%

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 98.60% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.02% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 96.02% 83.82%
CHEMBL2581 P07339 Cathepsin D 93.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.98% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.95% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.03% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.22% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.88% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.41% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 84.65% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.46% 100.00%
CHEMBL4208 P20618 Proteasome component C5 84.28% 90.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.19% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.32% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.25% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 82.97% 94.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.73% 91.24%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.68% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.47% 95.89%

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 papuanum

Cross-Links

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PubChem 11027256
NPASS NPC280592
LOTUS LTS0004537
wikiData Q104996371