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Penerpene E

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 32a47bbb-0444-4461-a660-758a4190a498
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (1R,4S,15S,16R,20S,21S,24R,25S)-24,25-dihydroxy-15,16,23,23-tetramethyl-22,26-dioxa-13-azaheptacyclo[14.10.0.01,20.04,15.06,14.07,12.021,25]hexacosa-6(14),7,9,11-tetraen-19-one
SMILES (Canonical) CC1(C(C2(C(O1)C3C(=O)CCC4(C3(O2)CCC5C4(C6=C(C5)C7=CC=CC=C7N6)C)C)O)O)C
SMILES (Isomeric) C[C@]12CCC(=O)[C@@H]3[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O[C@@]7([C@H]3OC([C@H]7O)(C)C)O
InChI InChI=1S/C27H33NO5/c1-23(2)22(30)27(31)21(32-23)19-18(29)10-11-24(3)25(4)14(9-12-26(19,24)33-27)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,19,21-22,28,30-31H,9-13H2,1-4H3/t14-,19-,21-,22+,24+,25+,26+,27+/m0/s1
InChI Key WNFRKMDAAWKQEQ-DAICJADXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H33NO5
Molecular Weight 451.60 g/mol
Exact Mass 451.23587315 g/mol
Topological Polar Surface Area (TPSA) 91.80 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Penerpene E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9633 96.33%
Caco-2 - 0.5563 55.63%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5893 58.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8612 86.12%
OATP1B3 inhibitior + 0.8975 89.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9477 94.77%
P-glycoprotein inhibitior - 0.5131 51.31%
P-glycoprotein substrate - 0.5903 59.03%
CYP3A4 substrate + 0.7238 72.38%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8116 81.16%
CYP3A4 inhibition - 0.8487 84.87%
CYP2C9 inhibition - 0.9036 90.36%
CYP2C19 inhibition - 0.8202 82.02%
CYP2D6 inhibition - 0.9385 93.85%
CYP1A2 inhibition + 0.5442 54.42%
CYP2C8 inhibition + 0.6093 60.93%
CYP inhibitory promiscuity - 0.8562 85.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5487 54.87%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9600 96.00%
Skin irritation - 0.7355 73.55%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6511 65.11%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8439 84.39%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6666 66.66%
Acute Oral Toxicity (c) III 0.6236 62.36%
Estrogen receptor binding + 0.8516 85.16%
Androgen receptor binding + 0.7306 73.06%
Thyroid receptor binding + 0.6563 65.63%
Glucocorticoid receptor binding + 0.8340 83.40%
Aromatase binding + 0.7778 77.78%
PPAR gamma + 0.6588 65.88%
Honey bee toxicity - 0.7843 78.43%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9858 98.58%

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 99.36% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.38% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.16% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.14% 94.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.12% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.02% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.66% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.03% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.31% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.32% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.85% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.80% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.14% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.61% 93.40%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.23% 94.62%
CHEMBL2535 P11166 Glucose transporter 86.15% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 86.09% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.02% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.39% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.73% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 83.95% 97.05%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.88% 85.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.23% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.52% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 81.82% 94.75%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.73% 94.08%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.51% 93.04%
CHEMBL4302 P08183 P-glycoprotein 1 80.29% 92.98%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145721222
LOTUS LTS0133932
wikiData Q105309039