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23,24-Dihydroxy-9-(3-hydroxy-2-methylprop-1-enyl)-5-methoxy-12,12-dimethyl-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 4a335c42-581f-4f66-8906-5f8da71b7dd2
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 23,24-dihydroxy-9-(3-hydroxy-2-methylprop-1-enyl)-5-methoxy-12,12-dimethyl-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/C27H33N3O8/c1-14(13-31)10-20-29-18-11-15(36-4)7-8-16(18)21-22(29)19(12-26(2,3)38-37-20)30-24(33)17-6-5-9-28(17)25(34)27(30,35)23(21)32/h7-8,10-11,17,19-20,23,31-32,35H,5-6,9,12-13H2,1-4H3
InChI Key OPUYAZPZORIADD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H33N3O8
Molecular Weight 527.60 g/mol
Exact Mass 527.22676502 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.83
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 23,24-Dihydroxy-9-(3-hydroxy-2-methylprop-1-enyl)-5-methoxy-12,12-dimethyl-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 + 0.7914 79.14%
Caco-2 - 0.6772 67.72%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6455 64.55%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9174 91.74%
P-glycoprotein inhibitior + 0.7070 70.70%
P-glycoprotein substrate + 0.6736 67.36%
CYP3A4 substrate + 0.7310 73.10%
CYP2C9 substrate - 0.8004 80.04%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.8030 80.30%
CYP2C9 inhibition - 0.8346 83.46%
CYP2C19 inhibition - 0.7967 79.67%
CYP2D6 inhibition - 0.8907 89.07%
CYP1A2 inhibition - 0.8391 83.91%
CYP2C8 inhibition + 0.6251 62.51%
CYP inhibitory promiscuity - 0.7886 78.86%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.4748 47.48%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9474 94.74%
Skin irritation - 0.7652 76.52%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4224 42.24%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6195 61.95%
skin sensitisation - 0.8656 86.56%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6188 61.88%
Acute Oral Toxicity (c) III 0.6291 62.91%
Estrogen receptor binding + 0.7761 77.61%
Androgen receptor binding + 0.7698 76.98%
Thyroid receptor binding - 0.5165 51.65%
Glucocorticoid receptor binding + 0.8054 80.54%
Aromatase binding + 0.7606 76.06%
PPAR gamma + 0.6359 63.59%
Honey bee toxicity - 0.7450 74.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5282 52.82%
Fish aquatic toxicity + 0.8421 84.21%

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 99.32% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.33% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.92% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.37% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.33% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 93.11% 97.05%
CHEMBL1871 P10275 Androgen Receptor 92.18% 96.43%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.97% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.38% 89.00%
CHEMBL1907 P15144 Aminopeptidase N 87.70% 93.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.67% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.11% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.94% 97.09%
CHEMBL4208 P20618 Proteasome component C5 85.19% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.89% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.64% 91.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.99% 95.83%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.94% 93.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.57% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.32% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163063482
LOTUS LTS0125464
wikiData Q104193602