PlantaeDB Logo
Login Sign-up

1,2-Dihydroxy-7-methoxy-10-(3-methylbut-2-en-2-yl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-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 d6331466-8dce-4d12-94b8-7a09f7d2a5b1
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-en-2-yl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H33N3O5/c1-14(2)12-21-23-22(18-10-9-17(35-6)13-20(18)29(23)16(5)15(3)4)24(31)27(34)26(33)28-11-7-8-19(28)25(32)30(21)27/h9-10,12-13,19,21,24,31,34H,7-8,11H2,1-6H3
InChI Key BOFFNKYESMKUPP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H33N3O5
Molecular Weight 479.60 g/mol
Exact Mass 479.24202116 g/mol
Topological Polar Surface Area (TPSA) 95.20 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.50
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1,2-Dihydroxy-7-methoxy-10-(3-methylbut-2-en-2-yl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5714 57.14%
Caco-2 + 0.5053 50.53%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8409 84.09%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8907 89.07%
OATP1B3 inhibitior + 0.9231 92.31%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7317 73.17%
BSEP inhibitior + 0.9456 94.56%
P-glycoprotein inhibitior + 0.6964 69.64%
P-glycoprotein substrate + 0.6412 64.12%
CYP3A4 substrate + 0.6978 69.78%
CYP2C9 substrate - 0.7875 78.75%
CYP2D6 substrate - 0.8198 81.98%
CYP3A4 inhibition - 0.8287 82.87%
CYP2C9 inhibition - 0.8106 81.06%
CYP2C19 inhibition - 0.8274 82.74%
CYP2D6 inhibition - 0.8760 87.60%
CYP1A2 inhibition - 0.6917 69.17%
CYP2C8 inhibition - 0.6324 63.24%
CYP inhibitory promiscuity - 0.6785 67.85%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5547 55.47%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9355 93.55%
Skin irritation - 0.7767 77.67%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6137 61.37%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5740 57.40%
skin sensitisation - 0.8793 87.93%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7246 72.46%
Acute Oral Toxicity (c) III 0.6376 63.76%
Estrogen receptor binding + 0.7371 73.71%
Androgen receptor binding + 0.7449 74.49%
Thyroid receptor binding + 0.5740 57.40%
Glucocorticoid receptor binding + 0.7565 75.65%
Aromatase binding + 0.6449 64.49%
PPAR gamma + 0.6458 64.58%
Honey bee toxicity - 0.7368 73.68%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9088 90.88%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.91% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.48% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.52% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 96.14% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.35% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.94% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.56% 85.14%
CHEMBL1871 P10275 Androgen Receptor 93.10% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.05% 95.89%
CHEMBL4208 P20618 Proteasome component C5 91.63% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.43% 89.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.27% 99.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.58% 91.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.83% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.48% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.16% 93.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.05% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.96% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.81% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.50% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.70% 94.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.22% 90.24%

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 163031026
LOTUS LTS0070881
wikiData Q104939192