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Penochalasin D

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 780e0752-3f92-4d82-8d3e-cd7bc31c148d
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (2R,6R,7S,8R,10S,11R,12Z,15S,16Z,19S)-5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.02,6.02,11.08,10]docosa-1(22),12,16-triene-3,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H37N3O3/c1-17-8-7-10-22-29-31(4,38-29)19(3)27-25(15-20-16-33-23-11-6-5-9-21(20)23)35-30(37)32(22,27)26-13-12-24(34-26)28(36)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33H,8,12-13,15H2,1-4H3,(H,35,37)/b10-7-,18-14-/t17-,19-,22-,24-,25?,27-,29-,31+,32+/m0/s1
InChI Key UJPWZJUBKFMAST-MLAGUIKPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H37N3O3
Molecular Weight 511.70 g/mol
Exact Mass 511.28349205 g/mol
Topological Polar Surface Area (TPSA) 86.90 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.95
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Penochalasin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 - 0.7682 76.82%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5462 54.62%
OATP2B1 inhibitior - 0.7131 71.31%
OATP1B1 inhibitior + 0.8522 85.22%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9956 99.56%
P-glycoprotein inhibitior + 0.8612 86.12%
P-glycoprotein substrate + 0.6902 69.02%
CYP3A4 substrate + 0.7295 72.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition + 0.8708 87.08%
CYP2C9 inhibition + 0.5595 55.95%
CYP2C19 inhibition + 0.5973 59.73%
CYP2D6 inhibition - 0.8434 84.34%
CYP1A2 inhibition - 0.5949 59.49%
CYP2C8 inhibition + 0.7372 73.72%
CYP inhibitory promiscuity + 0.9435 94.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4898 48.98%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9684 96.84%
Skin irritation - 0.7706 77.06%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8282 82.82%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5716 57.16%
skin sensitisation - 0.8148 81.48%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5905 59.05%
Acute Oral Toxicity (c) III 0.4271 42.71%
Estrogen receptor binding + 0.8105 81.05%
Androgen receptor binding + 0.6919 69.19%
Thyroid receptor binding + 0.6642 66.42%
Glucocorticoid receptor binding + 0.8155 81.55%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.7309 73.09%
Honey bee toxicity - 0.6825 68.25%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5453 54.53%
Fish aquatic toxicity + 0.9362 93.62%

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 98.82% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.44% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.48% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.52% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.45% 94.00%
CHEMBL2581 P07339 Cathepsin D 92.39% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.18% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.96% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.31% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.16% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.05% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 89.92% 94.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.06% 94.80%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.28% 90.08%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.10% 96.39%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.97% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 87.90% 98.59%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.05% 93.99%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.44% 96.25%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.82% 95.56%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.33% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.28% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.85% 94.45%
CHEMBL4530 P00488 Coagulation factor XIII 84.17% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 83.17% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.15% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.97% 96.90%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.22% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.09% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.01% 86.33%

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 139583172
LOTUS LTS0062316
wikiData Q75055244