PlantaeDB Logo
Login Sign-up

2-Hydroxy-3-(2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

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 5b4e8581-8603-4b1f-b91d-aa8d46aed480
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 2-hydroxy-3-(2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H36N6O6S6/c1-15(2)31-27(45)39-23-29(17-11-7-9-13-19(17)35-23,21(41)33(39,48-47-31)25(43)37(31)5)30-18-12-8-10-14-20(18)36-24(30)40-28(46)32(16(3)4)38(6)26(44)34(40,22(30)42)50-52-51-49-32/h7-16,21-24,35-36,41-42H,1-6H3
InChI Key BVEBIRVGKKWMTQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H36N6O6S6
Molecular Weight 817.10 g/mol
Exact Mass 816.10205993 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.90
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-Hydroxy-3-(2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8169 81.69%
Caco-2 - 0.8366 83.66%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Mitochondria 0.6477 64.77%
OATP2B1 inhibitior + 0.8568 85.68%
OATP1B1 inhibitior + 0.8944 89.44%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9722 97.22%
P-glycoprotein inhibitior + 0.7331 73.31%
P-glycoprotein substrate + 0.5777 57.77%
CYP3A4 substrate + 0.6011 60.11%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8077 80.77%
CYP3A4 inhibition - 0.8539 85.39%
CYP2C9 inhibition - 0.6061 60.61%
CYP2C19 inhibition - 0.6511 65.11%
CYP2D6 inhibition - 0.8910 89.10%
CYP1A2 inhibition - 0.7226 72.26%
CYP2C8 inhibition - 0.8469 84.69%
CYP inhibitory promiscuity - 0.8511 85.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6226 62.26%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.7788 77.88%
Skin corrosion - 0.9261 92.61%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6721 67.21%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.8529 85.29%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7118 71.18%
Acute Oral Toxicity (c) III 0.5556 55.56%
Estrogen receptor binding + 0.7594 75.94%
Androgen receptor binding + 0.7815 78.15%
Thyroid receptor binding + 0.6464 64.64%
Glucocorticoid receptor binding + 0.6361 63.61%
Aromatase binding + 0.6082 60.82%
PPAR gamma + 0.7627 76.27%
Honey bee toxicity - 0.8934 89.34%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9308 93.08%

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
CHEMBL2581 P07339 Cathepsin D 98.37% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.88% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.58% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.16% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.80% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.53% 93.40%
CHEMBL3524 P56524 Histone deacetylase 4 89.23% 92.97%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.22% 94.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.83% 82.69%
CHEMBL4208 P20618 Proteasome component C5 84.45% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.95% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.40% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 81.38% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.16% 88.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.69% 93.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.50% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.34% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 80.24% 94.73%

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 73835822
LOTUS LTS0203151
wikiData Q105101618