Hyperpapuanone

Details

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Internal ID 50acf7bb-5735-4767-9928-e202229129af
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name (1R,5R,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILES (Canonical) CC(C)C(=O)C1=C(C2(CC(C(C(C1=O)(C2=O)CC=C(C)C)(C)C)CC=C(C)C)C)O
SMILES (Isomeric) CC(C)C(=O)C1=C([C@]2(C[C@H](C([C@@](C1=O)(C2=O)CC=C(C)C)(C)C)CC=C(C)C)C)O
InChI InChI=1S/C26H38O4/c1-15(2)10-11-18-14-25(9)21(28)19(20(27)17(5)6)22(29)26(23(25)30,24(18,7)8)13-12-16(3)4/h10,12,17-18,28H,11,13-14H2,1-9H3/t18-,25-,26+/m1/s1
InChI Key QEYAXWWVLWAZMW-IHMJZKOGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38O4
Molecular Weight 414.60 g/mol
Exact Mass 414.27700969 g/mol
Topological Polar Surface Area (TPSA) 71.40 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.93
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Hyperpapuanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9975 99.75%
Caco-2 + 0.6419 64.19%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7604 76.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8624 86.24%
OATP1B3 inhibitior + 0.8594 85.94%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6237 62.37%
P-glycoprotein inhibitior - 0.6966 69.66%
P-glycoprotein substrate - 0.5977 59.77%
CYP3A4 substrate + 0.5943 59.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8725 87.25%
CYP3A4 inhibition - 0.8613 86.13%
CYP2C9 inhibition - 0.7712 77.12%
CYP2C19 inhibition - 0.8524 85.24%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8720 87.20%
CYP2C8 inhibition - 0.8695 86.95%
CYP inhibitory promiscuity - 0.7924 79.24%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8613 86.13%
Carcinogenicity (trinary) Non-required 0.6032 60.32%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8300 83.00%
Skin irritation - 0.5683 56.83%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5824 58.24%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5962 59.62%
skin sensitisation + 0.5782 57.82%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.4676 46.76%
Acute Oral Toxicity (c) III 0.5089 50.89%
Estrogen receptor binding + 0.5531 55.31%
Androgen receptor binding + 0.5663 56.63%
Thyroid receptor binding + 0.6549 65.49%
Glucocorticoid receptor binding + 0.6253 62.53%
Aromatase binding + 0.6123 61.23%
PPAR gamma + 0.7523 75.23%
Honey bee toxicity - 0.8082 80.82%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.9971 99.71%

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 97.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.24% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.98% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.10% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 89.18% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.82% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 84.80% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 83.59% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.23% 91.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.00% 89.34%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.00% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.57% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.82% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.43% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.32% 89.00%

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 papuanum

Cross-Links

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PubChem 10454477
NPASS NPC4237
LOTUS LTS0119675
wikiData Q105219436