PlantaeDB Logo
Login Sign-up

1-Hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2(11),3,5(10),8-tetraene-15,21-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 bedc857e-87c6-4c82-b02a-0834b4f27ec8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2(11),3,5(10),8-tetraene-15,21-dione
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC3=C2NC4(C3(CC5N4C(=O)C6CCCN6C5=O)O)C(C)(C)C=C)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC3=C2NC4(C3(CC5N4C(=O)C6CCCN6C5=O)O)C(C)(C)C=C)C
InChI InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3
InChI Key ZPTMKNVJQZMLNE-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H31N3O4
Molecular Weight 449.50 g/mol
Exact Mass 449.23145648 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-Hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2(11),3,5(10),8-tetraene-15,21-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8865 88.65%
Caco-2 - 0.5427 54.27%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6740 67.40%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8575 85.75%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9541 95.41%
P-glycoprotein inhibitior + 0.6447 64.47%
P-glycoprotein substrate + 0.6059 60.59%
CYP3A4 substrate + 0.6930 69.30%
CYP2C9 substrate - 0.5983 59.83%
CYP2D6 substrate - 0.8316 83.16%
CYP3A4 inhibition - 0.9062 90.62%
CYP2C9 inhibition - 0.6858 68.58%
CYP2C19 inhibition - 0.6948 69.48%
CYP2D6 inhibition - 0.8425 84.25%
CYP1A2 inhibition - 0.8652 86.52%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8889 88.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5930 59.30%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9664 96.64%
Skin irritation - 0.7820 78.20%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.7040 70.40%
Human Ether-a-go-go-Related Gene inhibition - 0.4247 42.47%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5158 51.58%
skin sensitisation - 0.8395 83.95%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5781 57.81%
Acute Oral Toxicity (c) III 0.6082 60.82%
Estrogen receptor binding + 0.7233 72.33%
Androgen receptor binding + 0.7574 75.74%
Thyroid receptor binding + 0.6047 60.47%
Glucocorticoid receptor binding + 0.6971 69.71%
Aromatase binding + 0.6132 61.32%
PPAR gamma + 0.6717 67.17%
Honey bee toxicity - 0.8035 80.35%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9300 93.00%

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 97.86% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 97.76% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.74% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.45% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.73% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.52% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.33% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.98% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.19% 97.09%
CHEMBL240 Q12809 HERG 89.37% 89.76%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.98% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.60% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.16% 91.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.67% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.38% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 86.10% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.83% 89.00%
CHEMBL4208 P20618 Proteasome component C5 85.50% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.47% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.32% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.07% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 83.40% 92.97%
CHEMBL3012 Q13946 Phosphodiesterase 7A 83.25% 99.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.77% 100.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.52% 98.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.65% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.93% 82.69%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.64% 90.24%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.34% 95.71%

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 162891157
LOTUS LTS0118997
wikiData Q104202669