PlantaeDB Logo
Login Sign-up

Orisuaveoline 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 fa7622b7-7a1b-4ee7-a65b-16d820ca3b0c
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 6-methoxy-18,20-dioxa-3,11,24-triazahexacyclo[12.10.0.02,11.04,9.015,23.017,21]tetracosa-1(14),2,4(9),5,7,15,17(21),22-octaen-10-one
SMILES (Canonical) COC1=CC2=C(C=C1)C(=O)N3CCC4=C(C3=N2)NC5=CC6=C(C=C45)OCO6
SMILES (Isomeric) COC1=CC2=C(C=C1)C(=O)N3CCC4=C(C3=N2)NC5=CC6=C(C=C45)OCO6
InChI InChI=1S/C20H15N3O4/c1-25-10-2-3-12-14(6-10)22-19-18-11(4-5-23(19)20(12)24)13-7-16-17(27-9-26-16)8-15(13)21-18/h2-3,6-8,21H,4-5,9H2,1H3
InChI Key XQLMMQLYXOMQKO-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C20H15N3O4
Molecular Weight 361.30 g/mol
Exact Mass 361.10625597 g/mol
Topological Polar Surface Area (TPSA) 76.20 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
6-methoxy-18,20-dioxa-3,11,24-triazahexacyclo(12.10.0.02,11.04,9.015,23.017,21)tetracosa-1(14),2,4(9),5,7,15,17(21),22-octaen-10-one
6-methoxy-18,20-dioxa-3,11,24-triazahexacyclo[12.10.0.02,11.04,9.015,23.017,21]tetracosa-1(14),2,4(9),5,7,15,17(21),22-octaen-10-one
RefChem:168526
1105671-14-4
CHEMBL574332

2D Structure

Top
2D Structure of Orisuaveoline B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9788 97.88%
Caco-2 + 0.6456 64.56%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.4033 40.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9252 92.52%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9161 91.61%
P-glycoprotein inhibitior + 0.6598 65.98%
P-glycoprotein substrate - 0.6787 67.87%
CYP3A4 substrate + 0.6348 63.48%
CYP2C9 substrate - 0.7864 78.64%
CYP2D6 substrate - 0.8402 84.02%
CYP3A4 inhibition + 0.6798 67.98%
CYP2C9 inhibition - 0.5501 55.01%
CYP2C19 inhibition + 0.5721 57.21%
CYP2D6 inhibition + 0.6628 66.28%
CYP1A2 inhibition + 0.7769 77.69%
CYP2C8 inhibition - 0.6392 63.92%
CYP inhibitory promiscuity + 0.9117 91.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6074 60.74%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9243 92.43%
Skin irritation - 0.7905 79.05%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6470 64.70%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6323 63.23%
skin sensitisation - 0.8887 88.87%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6071 60.71%
Acute Oral Toxicity (c) III 0.5420 54.20%
Estrogen receptor binding + 0.9155 91.55%
Androgen receptor binding + 0.6804 68.04%
Thyroid receptor binding + 0.6906 69.06%
Glucocorticoid receptor binding + 0.8411 84.11%
Aromatase binding + 0.6986 69.86%
PPAR gamma + 0.8833 88.33%
Honey bee toxicity - 0.8490 84.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.6840 68.40%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.43% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.09% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.43% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.15% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.01% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.90% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.17% 98.95%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 94.03% 80.96%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.87% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.57% 92.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.48% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.22% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.53% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.13% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.09% 94.45%
CHEMBL4208 P20618 Proteasome component C5 91.63% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 91.55% 98.59%
CHEMBL1781 P11387 DNA topoisomerase I 91.09% 97.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 89.69% 95.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.95% 86.33%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.64% 85.49%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 86.93% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.86% 96.39%
CHEMBL2535 P11166 Glucose transporter 85.83% 98.75%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 85.70% 85.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.57% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.10% 89.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.02% 92.38%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.93% 96.67%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.57% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.40% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.01% 85.30%
CHEMBL1951 P21397 Monoamine oxidase A 80.90% 91.49%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.72% 93.65%
CHEMBL2047 Q96RI1 Bile acid receptor FXR 80.15% 96.10%

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.
Vepris suaveolens

Cross-Links

Top
PubChem 25157868
NPASS NPC303374
ChEMBL CHEMBL574332
LOTUS LTS0000730
wikiData Q105339864