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Rivularin D1

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 863fa732-270e-4734-b024-b26b2ceceebf
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name 3,5-dibromo-4-(5-bromo-1H-indol-3-yl)-7-methoxy-1H-indole
SMILES (Canonical) COC1=CC(=C(C2=C1NC=C2Br)C3=CNC4=C3C=C(C=C4)Br)Br
SMILES (Isomeric) COC1=CC(=C(C2=C1NC=C2Br)C3=CNC4=C3C=C(C=C4)Br)Br
InChI InChI=1S/C17H11Br3N2O/c1-23-14-5-11(19)15(16-12(20)7-22-17(14)16)10-6-21-13-3-2-8(18)4-9(10)13/h2-7,21-22H,1H3
InChI Key HEYVTLDTOFVUNA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H11Br3N2O
Molecular Weight 499.00 g/mol
Exact Mass 497.84010 g/mol
Topological Polar Surface Area (TPSA) 40.80 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.61
H-Bond Acceptor 1
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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1RLR9NIC1V
UNII-1RLR9NIC1V
3XXK3T6COJ
Rivularin D1, (+/-)-
81387-84-0
3,4'-Bi-1H-indole, 3',5,5'-tribromo-7'-methoxy-, (+)-
3,5-Dibromo-4-(5-bromo-1H-indol-3-yl)-7-methoxy-1H-indole
3,4'-Bi-1H-indole, 3',5,5'-tribromo-7'-methoxy-
3,4'-Bi-1H-indole, 3',5,5'-tribromo-7'-methoxy-, (+/-)-
95739-88-1
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Rivularin D1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5454 54.54%
Blood Brain Barrier + 0.7287 72.87%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6830 68.30%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.9107 91.07%
OATP1B3 inhibitior + 0.9532 95.32%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8532 85.32%
P-glycoprotein inhibitior - 0.5693 56.93%
P-glycoprotein substrate - 0.7050 70.50%
CYP3A4 substrate + 0.5747 57.47%
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 + 0.7814 78.14%
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 - 0.6023 60.23%
Skin irritation - 0.8524 85.24%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6935 69.35%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5354 53.54%
skin sensitisation - 0.9062 90.62%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7656 76.56%
Acute Oral Toxicity (c) III 0.5374 53.74%
Estrogen receptor binding + 0.8675 86.75%
Androgen receptor binding - 0.5337 53.37%
Thyroid receptor binding + 0.8552 85.52%
Glucocorticoid receptor binding + 0.9252 92.52%
Aromatase binding + 0.8334 83.34%
PPAR gamma + 0.8109 81.09%
Honey bee toxicity - 0.7771 77.71%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.8576 85.76%

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
CHEMBL240 Q12809 HERG 97.67% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 97.19% 89.62%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 96.73% 96.11%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 95.30% 93.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.18% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.88% 94.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.18% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.76% 94.45%
CHEMBL2535 P11166 Glucose transporter 91.94% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.68% 95.56%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 91.38% 81.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.38% 92.94%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 90.75% 89.32%
CHEMBL1907 P15144 Aminopeptidase N 90.35% 93.31%
CHEMBL5747 Q92793 CREB-binding protein 88.74% 95.12%
CHEMBL5543 Q9Y463 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 88.56% 94.70%
CHEMBL2581 P07339 Cathepsin D 87.78% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.66% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.48% 85.30%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.82% 93.99%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.35% 97.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.22% 89.00%
CHEMBL4105832 P38919 Eukaryotic initiation factor 4A-III 84.99% 93.50%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.43% 80.96%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.18% 93.03%
CHEMBL4208 P20618 Proteasome component C5 83.66% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.63% 94.75%

Plants that contains it

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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

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PubChem 21674191
LOTUS LTS0213997
wikiData Q105027153