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(9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-9,12,12-trimethyl-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 c7ab4f87-bb16-4a7e-8583-bd9f72115de5
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name (9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-9,12,12-trimethyl-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) CC(=CC1(N2C3=C(C=CC(=C3)OC)C4=C2C(CC(OO1)(C)C)N5C(=O)C6CCCN6C(=O)C5(C4O)O)C)C
SMILES (Isomeric) CC(=C[C@@]1(N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C)C
InChI InChI=1S/C28H35N3O7/c1-15(2)13-27(5)30-19-12-16(36-6)9-10-17(19)21-22(30)20(14-26(3,4)37-38-27)31-24(33)18-8-7-11-29(18)25(34)28(31,35)23(21)32/h9-10,12-13,18,20,23,32,35H,7-8,11,14H2,1-6H3/t18-,20-,23-,27+,28+/m0/s1
InChI Key HLDYJAPSUOSQRX-GIFMSIPMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H35N3O7
Molecular Weight 525.60 g/mol
Exact Mass 525.24750046 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.03
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-9,12,12-trimethyl-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 - 0.6314 63.14%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6602 66.02%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.8577 85.77%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9379 93.79%
P-glycoprotein inhibitior + 0.7528 75.28%
P-glycoprotein substrate + 0.6492 64.92%
CYP3A4 substrate + 0.7254 72.54%
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 + 0.6164 61.64%
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 - 0.9375 93.75%
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 - 0.3651 36.51%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5447 54.47%
skin sensitisation - 0.8616 86.16%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5207 52.07%
Acute Oral Toxicity (c) III 0.6271 62.71%
Estrogen receptor binding + 0.8080 80.80%
Androgen receptor binding + 0.7720 77.20%
Thyroid receptor binding + 0.5481 54.81%
Glucocorticoid receptor binding + 0.8224 82.24%
Aromatase binding + 0.7870 78.70%
PPAR gamma + 0.6451 64.51%
Honey bee toxicity - 0.7412 74.12%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5418 54.18%
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 98.92% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.82% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.90% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.79% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.78% 93.40%
CHEMBL1902 P62942 FK506-binding protein 1A 95.61% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.30% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.51% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.78% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.70% 95.89%
CHEMBL1871 P10275 Androgen Receptor 91.18% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.83% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.93% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.39% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 87.83% 91.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.72% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.08% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.07% 92.62%
CHEMBL4208 P20618 Proteasome component C5 84.87% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.66% 91.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.27% 93.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.21% 99.18%

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 163185215
LOTUS LTS0245241
wikiData Q105030095