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Penerpene F

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 7f316ecf-5825-47bf-84a9-7cdc8359d301
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,5S,11S,14S)-11-hydroxy-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one
SMILES (Canonical) CC12CCC3C(=CC(=O)CO3)C1(CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)O
SMILES (Isomeric) C[C@]12CC[C@H]3C(=CC(=O)CO3)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O
InChI InChI=1S/C24H27NO3/c1-22-9-8-20-18(12-15(26)13-28-20)24(22,27)10-7-14-11-17-16-5-3-4-6-19(16)25-21(17)23(14,22)2/h3-6,12,14,20,25,27H,7-11,13H2,1-2H3/t14-,20-,22+,23+,24+/m0/s1
InChI Key KKNOIEHWIXJKBK-ZAJLXLGHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H27NO3
Molecular Weight 377.50 g/mol
Exact Mass 377.19909372 g/mol
Topological Polar Surface Area (TPSA) 62.30 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.82
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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Penerpene F
BDBM50530498

2D Structure

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2D Structure of Penerpene F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9964 99.64%
Caco-2 - 0.6917 69.17%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7234 72.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8839 88.39%
OATP1B3 inhibitior + 0.9657 96.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9502 95.02%
P-glycoprotein inhibitior - 0.4800 48.00%
P-glycoprotein substrate - 0.5600 56.00%
CYP3A4 substrate + 0.6897 68.97%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition - 0.7689 76.89%
CYP2C9 inhibition - 0.9012 90.12%
CYP2C19 inhibition - 0.8386 83.86%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition + 0.7613 76.13%
CYP2C8 inhibition + 0.5240 52.40%
CYP inhibitory promiscuity - 0.7482 74.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5079 50.79%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9851 98.51%
Skin irritation - 0.7162 71.62%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.5070 50.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7811 78.11%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5376 53.76%
skin sensitisation - 0.8190 81.90%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6178 61.78%
Acute Oral Toxicity (c) III 0.5175 51.75%
Estrogen receptor binding + 0.8989 89.89%
Androgen receptor binding + 0.7292 72.92%
Thyroid receptor binding + 0.6451 64.51%
Glucocorticoid receptor binding + 0.7899 78.99%
Aromatase binding + 0.7644 76.44%
PPAR gamma + 0.6910 69.10%
Honey bee toxicity - 0.8912 89.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9613 96.13%

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 99.07% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.05% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.18% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.07% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 92.92% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.05% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.83% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.34% 85.14%
CHEMBL4302 P08183 P-glycoprotein 1 90.79% 92.98%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.74% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.51% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.30% 96.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.05% 95.71%
CHEMBL2535 P11166 Glucose transporter 87.41% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.27% 88.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.17% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.40% 94.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.77% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.88% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.45% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 83.04% 97.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.44% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.69% 93.40%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.63% 85.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.59% 96.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.50% 85.49%
CHEMBL255 P29275 Adenosine A2b receptor 81.24% 98.59%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.18% 95.00%
CHEMBL5028 O14672 ADAM10 80.84% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.58% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.46% 92.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.33% 92.62%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 80.10% 85.00%

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.
There are no matching plants.

Cross-Links

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PubChem 145721223
LOTUS LTS0013569
wikiData Q105142271