PlantaeDB Logo
Login Sign-up

Penitrem 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

Top
Internal ID 5e03b14a-20d3-4c2f-93b9-d0d4a249b97a
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H44ClNO5/c1-15(2)29-28(40)32-37(44-32)23(42-29)9-10-34(6)35(7)19(8-11-36(34,37)41)30-27-26-22(39-31(27)35)14-21(38)18-12-16(3)17-13-20(24(17)25(18)26)33(4,5)43-30/h14,17,19-20,23-24,28-30,32,39-41H,1,3,8-13H2,2,4-7H3/t17-,19+,20+,23+,24+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1
InChI Key YWORPEZTBDVGCS-JCMMWUKFSA-N
Popularity 7 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H44ClNO5
Molecular Weight 618.20 g/mol
Exact Mass 617.2908012 g/mol
Topological Polar Surface Area (TPSA) 87.20 Ų
XlogP 4.80
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

Top
15-Deoxypenitrem A
Penitrem A, 15-deoxy-
78213-65-7
7,8-(Epoxymethano)-2H,6H-cyclobuta(5,6)benz(1,2-e)oxireno(4',4'a)-1-benzopyrano(5',6':6,7)indeno(1,2-b)indole-3,4b(5H)-diol,12-chloro-3,3a,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-hexadecahydro-14b,14c,17,17-tetramethyl-10-methylene-2-(1-methylethenyl)-, (2R,3S,3aR,4aS,4bS,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)-
(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9-diol
(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo(25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28)tritriaconta-17(31),19,21,29-tetraene-5,9-diol
RefChem:171226
CHEMBL2272678
DTXSID50999455
CHEBI:176916
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Penitrem F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.8134 81.34%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.3961 39.61%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8195 81.95%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6571 65.71%
BSEP inhibitior + 0.8214 82.14%
P-glycoprotein inhibitior + 0.6862 68.62%
P-glycoprotein substrate + 0.6805 68.05%
CYP3A4 substrate + 0.7388 73.88%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.7680 76.80%
CYP3A4 inhibition - 0.8444 84.44%
CYP2C9 inhibition - 0.7337 73.37%
CYP2C19 inhibition - 0.6564 65.64%
CYP2D6 inhibition - 0.8701 87.01%
CYP1A2 inhibition + 0.5386 53.86%
CYP2C8 inhibition + 0.7869 78.69%
CYP inhibitory promiscuity - 0.6207 62.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7838 78.38%
Carcinogenicity (trinary) Non-required 0.4917 49.17%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9223 92.23%
Skin irritation - 0.7359 73.59%
Skin corrosion - 0.9125 91.25%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5860 58.60%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8037 80.37%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4673 46.73%
Acute Oral Toxicity (c) III 0.5381 53.81%
Estrogen receptor binding + 0.7525 75.25%
Androgen receptor binding + 0.7819 78.19%
Thyroid receptor binding + 0.5196 51.96%
Glucocorticoid receptor binding + 0.7224 72.24%
Aromatase binding + 0.7287 72.87%
PPAR gamma + 0.6699 66.99%
Honey bee toxicity - 0.6698 66.98%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9935 99.35%

Targets

Top

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 98.79% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.15% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.74% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.40% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.40% 85.94%
CHEMBL221 P23219 Cyclooxygenase-1 93.50% 90.17%
CHEMBL1951 P21397 Monoamine oxidase A 91.62% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.47% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.43% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 91.41% 97.31%
CHEMBL4208 P20618 Proteasome component C5 91.18% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.46% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.75% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.22% 94.62%
CHEMBL238 Q01959 Dopamine transporter 89.02% 95.88%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.55% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.73% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.54% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.19% 96.21%
CHEMBL4302 P08183 P-glycoprotein 1 86.16% 92.98%
CHEMBL233 P35372 Mu opioid receptor 84.12% 97.93%
CHEMBL255 P29275 Adenosine A2b receptor 83.43% 98.59%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.41% 96.00%
CHEMBL2820 P03951 Coagulation factor XI 83.07% 95.29%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.04% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.92% 94.00%
CHEMBL2581 P07339 Cathepsin D 82.35% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.33% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.39% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.04% 89.05%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.59% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.46% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 80.27% 94.75%

Plants that contains it

Top
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

Top
PubChem 3086086
LOTUS LTS0119223
wikiData Q77375083