PlantaeDB Logo
Login Sign-up

Prianosin B

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 003864f6-3897-46f6-8e85-ce3b61922483
Taxonomy Organoheterocyclic compounds > Phenanthrolines
IUPAC Name 19-bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3(22),5,7,9,19-hexaene-11,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H12BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h1-2,4,6,10-11,20,22H,3,5H2
InChI Key RDYJVZDFWAUFPC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C18H12BrN3O2S
Molecular Weight 414.30 g/mol
Exact Mass 412.98336 g/mol
Topological Polar Surface Area (TPSA) 100.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.26
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

Top
Prianosine B
Prianosin B
(+)-Prianosin B
DTXSID10921994
11H-8,13a-Methanopyrrolo(4',3',2':4,5)quino(7,8-d)(1,3)benzothiazepine-6,11(5H)-dione, 12-bromo-7,8,9a,10-tetrahydro-, (8S-(8alpha,9abeta,13aalpha))-
12-Bromo-7,8-dihydro-9aH-8,13a-methanopyrrolo[4',3',2':4,5]quinolino[7,8-d][1,3]benzothiazepine-6,11(5H,10H)-dione

2D Structure

Top
2D Structure of Prianosin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 - 0.7999 79.99%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.3706 37.06%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.9275 92.75%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.5743 57.43%
P-glycoprotein inhibitior - 0.7721 77.21%
P-glycoprotein substrate + 0.5749 57.49%
CYP3A4 substrate + 0.6323 63.23%
CYP2C9 substrate - 0.7986 79.86%
CYP2D6 substrate - 0.8410 84.10%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition + 0.5932 59.32%
CYP2C19 inhibition + 0.6327 63.27%
CYP2D6 inhibition - 0.7737 77.37%
CYP1A2 inhibition + 0.6087 60.87%
CYP2C8 inhibition + 0.5384 53.84%
CYP inhibitory promiscuity + 0.9364 93.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8519 85.19%
Carcinogenicity (trinary) Non-required 0.5214 52.14%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9870 98.70%
Skin irritation - 0.7708 77.08%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6781 67.81%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5104 51.04%
skin sensitisation - 0.8195 81.95%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5157 51.57%
Acute Oral Toxicity (c) III 0.5936 59.36%
Estrogen receptor binding + 0.7187 71.87%
Androgen receptor binding + 0.6630 66.30%
Thyroid receptor binding - 0.6034 60.34%
Glucocorticoid receptor binding + 0.7206 72.06%
Aromatase binding + 0.6207 62.07%
PPAR gamma + 0.8151 81.51%
Honey bee toxicity - 0.8043 80.43%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9803 98.03%

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
CHEMBL1937 Q92769 Histone deacetylase 2 96.57% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.75% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.65% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.37% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.57% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.20% 92.88%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.61% 88.56%
CHEMBL2535 P11166 Glucose transporter 91.25% 98.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.80% 85.30%
CHEMBL2581 P07339 Cathepsin D 89.65% 98.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 89.57% 96.39%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.94% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.15% 96.09%
CHEMBL325 Q13547 Histone deacetylase 1 87.67% 95.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.94% 97.09%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.60% 95.56%
CHEMBL1829 O15379 Histone deacetylase 3 85.84% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.66% 89.34%
CHEMBL3384 Q16512 Protein kinase N1 84.76% 80.71%
CHEMBL3553 P29597 Tyrosine-protein kinase TYK2 84.33% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.59% 95.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.31% 83.10%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.18% 97.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.66% 92.94%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.38% 92.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.16% 94.45%
CHEMBL5500 Q92831 Histone acetyltransferase PCAF 80.86% 91.96%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.79% 93.03%
CHEMBL4208 P20618 Proteasome component C5 80.57% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.43% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.00% 86.33%

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 135765004
LOTUS LTS0195034
wikiData Q104394169