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(9S,14S,17S,23R,24S)-23,24-Dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-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

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Internal ID ea4317e3-e5ce-45d8-a423-5efcc808f6c0
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name (9S,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20-,23-,27+/m0/s1
InChI Key LRXYHMMJJCTUMY-KZXQSYCZSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C27H33N3O7
Molecular Weight 511.60 g/mol
Exact Mass 511.23185040 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEMBL463268
(9S,14S,17S,23R,24S)-23,24-Dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

2D Structure

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2D Structure of (9S,14S,17S,23R,24S)-23,24-Dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8036 80.36%
Caco-2 - 0.6170 61.70%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6602 66.02%
OATP2B1 inhibitior - 0.8509 85.09%
OATP1B1 inhibitior + 0.8509 85.09%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9203 92.03%
P-glycoprotein inhibitior + 0.7360 73.60%
P-glycoprotein substrate + 0.5867 58.67%
CYP3A4 substrate + 0.7249 72.49%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate - 0.8058 80.58%
CYP3A4 inhibition - 0.9219 92.19%
CYP2C9 inhibition - 0.8433 84.33%
CYP2C19 inhibition - 0.7971 79.71%
CYP2D6 inhibition - 0.8848 88.48%
CYP1A2 inhibition - 0.7576 75.76%
CYP2C8 inhibition + 0.5864 58.64%
CYP inhibitory promiscuity - 0.8587 85.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.4906 49.06%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9401 94.01%
Skin irritation - 0.7627 76.27%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6649 66.49%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5915 59.15%
skin sensitisation - 0.8616 86.16%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5937 59.37%
Acute Oral Toxicity (c) III 0.6271 62.71%
Estrogen receptor binding + 0.8112 81.12%
Androgen receptor binding + 0.7693 76.93%
Thyroid receptor binding - 0.5066 50.66%
Glucocorticoid receptor binding + 0.8025 80.25%
Aromatase binding + 0.7644 76.44%
PPAR gamma + 0.6668 66.68%
Honey bee toxicity - 0.7297 72.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5518 55.18%
Fish aquatic toxicity + 0.9243 92.43%

Targets

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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 99.05% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.15% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.81% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.39% 93.40%
CHEMBL1902 P62942 FK506-binding protein 1A 95.07% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.90% 95.89%
CHEMBL1871 P10275 Androgen Receptor 93.86% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.96% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.45% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.26% 85.14%
CHEMBL4208 P20618 Proteasome component C5 86.88% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.31% 91.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.91% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.84% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.81% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.20% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.92% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.44% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.31% 93.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.92% 82.38%

Plants that contains it

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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

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PubChem 9806407
LOTUS LTS0070520
wikiData Q78085453