PlantaeDB Logo
Login Sign-up

3-[Hydroxy-[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]methyl]-15-[methoxy(phenyl)methyl]-1,10,18-trimethyl-6-(4-methylpent-3-en-2-yl)-9,21-bis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

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 9758f608-91e1-4a60-9369-cd566e5411ce
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[hydroxy-[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]methyl]-15-[methoxy(phenyl)methyl]-1,10,18-trimethyl-6-(4-methylpent-3-en-2-yl)-9,21-bis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H82N8O10/c1-30(2)25-34(9)44-52(69)60-45(47(65)38-28-64(56(11,12)42-29-74-42)39-24-20-19-23-37(38)39)55(72)63(14)40(26-31(3)4)50(67)57-35(10)49(66)61-46(48(73-15)36-21-17-16-18-22-36)53(70)58-43(33(7)8)54(71)62(13)41(27-32(5)6)51(68)59-44/h16-25,28,31-35,40-48,65H,26-27,29H2,1-15H3,(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,61,66)
InChI Key HSTKEHHVGUSTOW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C56H82N8O10
Molecular Weight 1027.30 g/mol
Exact Mass 1026.61539084 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 14

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[Hydroxy-[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]methyl]-15-[methoxy(phenyl)methyl]-1,10,18-trimethyl-6-(4-methylpent-3-en-2-yl)-9,21-bis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9728 97.28%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4638 46.38%
OATP2B1 inhibitior + 0.5626 56.26%
OATP1B1 inhibitior + 0.8060 80.60%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.8635 86.35%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8762 87.62%
P-glycoprotein inhibitior + 0.7568 75.68%
P-glycoprotein substrate + 0.8309 83.09%
CYP3A4 substrate + 0.7343 73.43%
CYP2C9 substrate - 0.7943 79.43%
CYP2D6 substrate - 0.8238 82.38%
CYP3A4 inhibition - 0.6513 65.13%
CYP2C9 inhibition - 0.7748 77.48%
CYP2C19 inhibition - 0.6904 69.04%
CYP2D6 inhibition - 0.8408 84.08%
CYP1A2 inhibition - 0.6512 65.12%
CYP2C8 inhibition + 0.6770 67.70%
CYP inhibitory promiscuity - 0.6793 67.93%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5529 55.29%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7680 76.80%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6527 65.27%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6505 65.05%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9593 95.93%
Acute Oral Toxicity (c) III 0.4666 46.66%
Estrogen receptor binding + 0.8027 80.27%
Androgen receptor binding + 0.7461 74.61%
Thyroid receptor binding + 0.6352 63.52%
Glucocorticoid receptor binding + 0.7183 71.83%
Aromatase binding + 0.6139 61.39%
PPAR gamma + 0.7849 78.49%
Honey bee toxicity - 0.6886 68.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9680 96.80%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.81% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.27% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.65% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.29% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.78% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.28% 90.08%
CHEMBL1949 P62937 Cyclophilin A 91.34% 98.57%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.24% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.82% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.43% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.06% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.77% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.60% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.52% 99.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.45% 89.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.94% 96.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.15% 90.93%
CHEMBL5028 O14672 ADAM10 85.32% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.65% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.22% 93.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.96% 91.71%
CHEMBL1914 P06276 Butyrylcholinesterase 83.02% 95.00%
CHEMBL4208 P20618 Proteasome component C5 82.50% 90.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.18% 92.68%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.55% 99.17%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.83% 95.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.35% 89.50%

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 73810117
LOTUS LTS0055136
wikiData Q104168360