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7-(Hydroxymethyl)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

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 8572c8fe-64de-43ee-b57f-069630a31f5c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 7-(hydroxymethyl)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H50N6O10/c1-23-36(49)44-30(22-48)40(53)45(3)31(18-25-8-13-28(55-6)14-9-25)38(51)43-24(2)39(52)47(5)33-19-26-10-15-29(16-11-26)57-35-21-27(12-17-34(35)56-7)20-32(37(50)42-23)46(4)41(33)54/h8-17,21,23-24,30-33,48H,18-20,22H2,1-7H3,(H,42,50)(H,43,51)(H,44,49)
InChI Key WASXNYRXXQONPG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H50N6O10
Molecular Weight 786.90 g/mol
Exact Mass 786.35884181 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 0.82
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-(Hydroxymethyl)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7916 79.16%
Caco-2 - 0.8362 83.62%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Nucleus 0.5749 57.49%
OATP2B1 inhibitior + 0.7174 71.74%
OATP1B1 inhibitior + 0.8441 84.41%
OATP1B3 inhibitior + 0.9258 92.58%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9776 97.76%
P-glycoprotein inhibitior + 0.8159 81.59%
P-glycoprotein substrate + 0.9131 91.31%
CYP3A4 substrate + 0.7042 70.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8111 81.11%
CYP3A4 inhibition + 0.7718 77.18%
CYP2C9 inhibition - 0.8700 87.00%
CYP2C19 inhibition - 0.9094 90.94%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.8308 83.08%
CYP2C8 inhibition + 0.6695 66.95%
CYP inhibitory promiscuity - 0.9512 95.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6771 67.71%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9214 92.14%
Skin irritation - 0.8009 80.09%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6867 68.67%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8995 89.95%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5585 55.85%
Acute Oral Toxicity (c) III 0.6987 69.87%
Estrogen receptor binding + 0.8093 80.93%
Androgen receptor binding + 0.7711 77.11%
Thyroid receptor binding + 0.6161 61.61%
Glucocorticoid receptor binding + 0.7248 72.48%
Aromatase binding + 0.5727 57.27%
PPAR gamma + 0.7636 76.36%
Honey bee toxicity - 0.7823 78.23%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.6598 65.98%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.01% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.29% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.98% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.24% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.28% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.40% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.29% 99.17%
CHEMBL4208 P20618 Proteasome component C5 91.85% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.88% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.58% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.58% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.47% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 88.76% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.87% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.58% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.01% 82.38%
CHEMBL2535 P11166 Glucose transporter 83.35% 98.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.83% 97.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.56% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.50% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.46% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.68% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.59% 96.77%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.42% 90.24%

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.
Rubia cordifolia

Cross-Links

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PubChem 14390140
LOTUS LTS0237221
wikiData Q105300463