PlantaeDB Logo
Login Sign-up

Lynamicin C

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 29971de9-b423-4b65-9243-2b4ee37fd793
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name 5,6-dichloro-3-[4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrol-3-yl]-1H-indole
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H11Cl4N3/c21-15-1-9-13(7-26-19(9)3-17(15)23)11-5-25-6-12(11)14-8-27-20-4-18(24)16(22)2-10(14)20/h1-8,25-27H
InChI Key BMSRAYDJPZCVMP-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H11Cl4N3
Molecular Weight 435.10 g/mol
Exact Mass 434.967758 g/mol
Topological Polar Surface Area (TPSA) 47.40 Ų
XlogP 6.70
Atomic LogP (AlogP) 7.92
H-Bond Acceptor 0
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
CHEMBL523274
SCHEMBL12658017
BS-1107

2D Structure

Top
2D Structure of Lynamicin C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6998 69.98%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5468 54.68%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.9276 92.76%
OATP1B3 inhibitior + 0.9465 94.65%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9681 96.81%
P-glycoprotein inhibitior - 0.6554 65.54%
P-glycoprotein substrate - 0.9505 95.05%
CYP3A4 substrate - 0.5466 54.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6884 68.84%
CYP3A4 inhibition + 0.6612 66.12%
CYP2C9 inhibition + 0.8965 89.65%
CYP2C19 inhibition + 0.8768 87.68%
CYP2D6 inhibition - 0.8360 83.60%
CYP1A2 inhibition + 0.9551 95.51%
CYP2C8 inhibition - 0.8860 88.60%
CYP inhibitory promiscuity + 0.9631 96.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7419 74.19%
Carcinogenicity (trinary) Non-required 0.7241 72.41%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8310 83.10%
Skin irritation - 0.7392 73.92%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6782 67.82%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7411 74.11%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.6697 66.97%
Nephrotoxicity - 0.5917 59.17%
Acute Oral Toxicity (c) II 0.3890 38.90%
Estrogen receptor binding + 0.9215 92.15%
Androgen receptor binding + 0.5858 58.58%
Thyroid receptor binding + 0.8440 84.40%
Glucocorticoid receptor binding + 0.8679 86.79%
Aromatase binding + 0.8272 82.72%
PPAR gamma + 0.8917 89.17%
Honey bee toxicity - 0.8712 87.12%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.8049 80.49%
Fish aquatic toxicity + 0.9631 96.31%

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 89.64% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.36% 91.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.41% 89.62%
CHEMBL217 P14416 Dopamine D2 receptor 85.52% 95.62%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.09% 90.24%
CHEMBL4208 P20618 Proteasome component C5 84.95% 90.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.43% 90.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.96% 95.56%
CHEMBL222 P23975 Norepinephrine transporter 82.40% 96.06%

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 11385005
LOTUS LTS0241319
wikiData Q75062637