PlantaeDB Logo
Login Sign-up

2-Hydroxy-3-[8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-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 d7ff05cf-0432-4553-859c-ab947b0a8aae
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 2-hydroxy-3-[8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-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) CC(C)C12C(=O)N3C4C(C(C3(C(=O)N1C)SSSS2)O)(C5=CC=CC=C5N4)C67C(C8(C(=O)N(C(C(=O)N8C6NC9=CC=CC=C79)CO)C)OC)O
SMILES (Isomeric) CC(C)C12C(=O)N3C4C(C(C3(C(=O)N1C)SSSS2)O)(C5=CC=CC=C5N4)C67C(C8(C(=O)N(C(C(=O)N8C6NC9=CC=CC=C79)CO)C)OC)O
InChI InChI=1S/C33H36N6O8S4/c1-15(2)32-28(46)39-25-30(17-11-7-9-13-19(17)35-25,23(43)33(39,27(45)37(32)4)49-51-50-48-32)29-16-10-6-8-12-18(16)34-24(29)38-21(41)20(14-40)36(3)26(44)31(38,47-5)22(29)42/h6-13,15,20,22-25,34-35,40,42-43H,14H2,1-5H3
InChI Key SNOBMBVOZWFXHF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H36N6O8S4
Molecular Weight 772.90 g/mol
Exact Mass 772.14774682 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.16
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-Hydroxy-3-[8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-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 + 0.8366 83.66%
Caco-2 - 0.8394 83.94%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5558 55.58%
OATP2B1 inhibitior + 0.7119 71.19%
OATP1B1 inhibitior + 0.8420 84.20%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9808 98.08%
P-glycoprotein inhibitior + 0.7349 73.49%
P-glycoprotein substrate + 0.7172 71.72%
CYP3A4 substrate + 0.6685 66.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8341 83.41%
CYP3A4 inhibition - 0.7167 71.67%
CYP2C9 inhibition - 0.5964 59.64%
CYP2C19 inhibition - 0.6619 66.19%
CYP2D6 inhibition - 0.8754 87.54%
CYP1A2 inhibition - 0.7461 74.61%
CYP2C8 inhibition + 0.5061 50.61%
CYP inhibitory promiscuity - 0.7606 76.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6407 64.07%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.7683 76.83%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4228 42.28%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6677 66.77%
skin sensitisation - 0.8409 84.09%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.8637 86.37%
Acute Oral Toxicity (c) III 0.5314 53.14%
Estrogen receptor binding + 0.7860 78.60%
Androgen receptor binding + 0.7797 77.97%
Thyroid receptor binding + 0.6418 64.18%
Glucocorticoid receptor binding + 0.6605 66.05%
Aromatase binding + 0.6422 64.22%
PPAR gamma + 0.7575 75.75%
Honey bee toxicity - 0.8163 81.63%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9102 91.02%

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 98.14% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.56% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 95.48% 92.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.58% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.33% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.33% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 88.85% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.77% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.31% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.85% 91.11%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.79% 89.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.71% 88.56%
CHEMBL4208 P20618 Proteasome component C5 82.08% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.80% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.76% 94.00%

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 85084416
LOTUS LTS0269743
wikiData Q105256594