PlantaeDB Logo
Login Sign-up

Rivularin-D3

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 906bb5a2-0987-4ee6-96c0-3a8738dff7d2
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name 3,5-dibromo-4-(2,5-dibromo-1H-indol-3-yl)-7-methoxy-1H-indole
SMILES (Canonical) COC1=CC(=C(C2=C1NC=C2Br)C3=C(NC4=C3C=C(C=C4)Br)Br)Br
SMILES (Isomeric) COC1=CC(=C(C2=C1NC=C2Br)C3=C(NC4=C3C=C(C=C4)Br)Br)Br
InChI InChI=1S/C17H10Br4N2O/c1-24-12-5-9(19)14(15-10(20)6-22-16(12)15)13-8-4-7(18)2-3-11(8)23-17(13)21/h2-6,22-23H,1H3
InChI Key RZZVRVCJSJXRNY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C17H10Br4N2O
Molecular Weight 577.90 g/mol
Exact Mass 577.74856 g/mol
Topological Polar Surface Area (TPSA) 40.80 Ų
XlogP 6.90
Atomic LogP (AlogP) 7.37
H-Bond Acceptor 1
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
9YB4KDZ5PC
Rivularin D3
Rivularin D3, (+/-)-
UNII-9YB4KDZ5PC
PET5L4H50C
81387-83-9
3,4'-Bi-1H-indole, 2,3',5,5'-tetrabromo-7'-methoxy-
3,5-Dibromo-4-(2,5-dibromo-1H-indol-3-yl)-7-methoxy-1H-indole
138779-90-5
3,4'-Bi-1H-indole, 2,3',5,5'-tetrabromo-7'-methoxy-, (+)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Rivularin-D3

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6475 64.75%
Blood Brain Barrier + 0.7287 72.87%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6830 68.30%
OATP2B1 inhibitior - 0.8525 85.25%
OATP1B1 inhibitior + 0.8906 89.06%
OATP1B3 inhibitior + 0.9532 95.32%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7874 78.74%
P-glycoprotein inhibitior - 0.6193 61.93%
P-glycoprotein substrate - 0.7556 75.56%
CYP3A4 substrate + 0.5823 58.23%
CYP2C9 substrate - 0.8120 81.20%
CYP2D6 substrate + 0.3933 39.33%
CYP3A4 inhibition + 0.8239 82.39%
CYP2C9 inhibition + 0.8435 84.35%
CYP2C19 inhibition + 0.9105 91.05%
CYP2D6 inhibition - 0.6044 60.44%
CYP1A2 inhibition + 0.9600 96.00%
CYP2C8 inhibition + 0.7794 77.94%
CYP inhibitory promiscuity + 0.9804 98.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8093 80.93%
Carcinogenicity (trinary) Non-required 0.4297 42.97%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.7642 76.42%
Skin irritation - 0.8524 85.24%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3906 39.06%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5146 51.46%
skin sensitisation - 0.9062 90.62%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7376 73.76%
Acute Oral Toxicity (c) III 0.5374 53.74%
Estrogen receptor binding + 0.7842 78.42%
Androgen receptor binding + 0.6012 60.12%
Thyroid receptor binding + 0.7928 79.28%
Glucocorticoid receptor binding + 0.9154 91.54%
Aromatase binding + 0.8049 80.49%
PPAR gamma + 0.8618 86.18%
Honey bee toxicity - 0.7906 79.06%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.8576 85.76%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.89% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.61% 91.11%
CHEMBL240 Q12809 HERG 96.77% 89.76%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.70% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.65% 96.09%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 94.07% 96.11%
CHEMBL1937 Q92769 Histone deacetylase 2 93.87% 94.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.81% 89.62%
CHEMBL2535 P11166 Glucose transporter 93.52% 98.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 93.48% 85.30%
CHEMBL213 P08588 Beta-1 adrenergic receptor 92.49% 95.56%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 90.64% 89.32%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.57% 95.56%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 89.42% 81.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.55% 94.00%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 88.04% 93.24%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.73% 93.99%
CHEMBL1907 P15144 Aminopeptidase N 86.89% 93.31%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.21% 97.31%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 85.96% 85.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL2581 P07339 Cathepsin D 84.03% 98.95%
CHEMBL2000 P03952 Plasma kallikrein 83.60% 93.92%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.99% 89.44%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.92% 86.92%
CHEMBL5747 Q92793 CREB-binding protein 82.52% 95.12%
CHEMBL1951 P21397 Monoamine oxidase A 82.50% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.44% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.24% 93.03%
CHEMBL4105832 P38919 Eukaryotic initiation factor 4A-III 80.28% 93.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.16% 97.23%

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 21674190
LOTUS LTS0120771
wikiData Q105248720