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24-Hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29,31-heptamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,26,32-tetraene-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 3eab7ba1-9a75-4736-b0d1-cf7b5e67f726
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29,31-heptamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,26,32-tetraene-2,5,8,11,14,30-hexone
SMILES (Canonical) CC1C2C(CC=C1CC3C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(CC4=CC=C(O2)C=C4)C(=O)N3C)C)C)CC5=CC=C(C=C5)OC)C)C)C)O
SMILES (Isomeric) CC1C2C(CC=C1CC3C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(CC4=CC=C(O2)C=C4)C(=O)N3C)C)C)CC5=CC=C(C=C5)OC)C)C)C)O
InChI InChI=1S/C41H54N6O9/c1-22-28-13-18-34(48)35(22)56-30-16-11-27(12-17-30)20-33-41(54)46(6)32(21-28)38(51)42-23(2)36(49)43-24(3)39(52)45(5)31(19-26-9-14-29(55-8)15-10-26)37(50)44-25(4)40(53)47(33)7/h9-17,22-25,31-35,48H,18-21H2,1-8H3,(H,42,51)(H,43,49)(H,44,50)
InChI Key AANYCZJQDXRDFH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H54N6O9
Molecular Weight 774.90 g/mol
Exact Mass 774.39522732 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 24-Hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29,31-heptamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,26,32-tetraene-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 + 0.9208 92.08%
Caco-2 - 0.8330 83.30%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Nucleus 0.4938 49.38%
OATP2B1 inhibitior + 0.7185 71.85%
OATP1B1 inhibitior + 0.8569 85.69%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8818 88.18%
BSEP inhibitior + 0.9463 94.63%
P-glycoprotein inhibitior + 0.7952 79.52%
P-glycoprotein substrate + 0.8447 84.47%
CYP3A4 substrate + 0.7121 71.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7899 78.99%
CYP3A4 inhibition + 0.8546 85.46%
CYP2C9 inhibition - 0.8715 87.15%
CYP2C19 inhibition - 0.8375 83.75%
CYP2D6 inhibition - 0.8832 88.32%
CYP1A2 inhibition - 0.8746 87.46%
CYP2C8 inhibition + 0.5266 52.66%
CYP inhibitory promiscuity - 0.8916 89.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5413 54.13%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.7657 76.57%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7408 74.08%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6036 60.36%
skin sensitisation - 0.8713 87.13%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4510 45.10%
Acute Oral Toxicity (c) III 0.6450 64.50%
Estrogen receptor binding + 0.7924 79.24%
Androgen receptor binding + 0.7586 75.86%
Thyroid receptor binding + 0.6021 60.21%
Glucocorticoid receptor binding + 0.7373 73.73%
Aromatase binding + 0.5639 56.39%
PPAR gamma + 0.7827 78.27%
Honey bee toxicity - 0.7013 70.13%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9384 93.84%

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 99.00% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.89% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.00% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.86% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.35% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.61% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.16% 91.11%
CHEMBL4208 P20618 Proteasome component C5 93.09% 90.00%
CHEMBL1902 P62942 FK506-binding protein 1A 89.99% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.64% 97.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.63% 90.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.87% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.78% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.55% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.07% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.80% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.73% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.10% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.89% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.98% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.88% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.13% 94.66%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 80.02% 98.00%

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 yunnanensis

Cross-Links

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PubChem 162984062
LOTUS LTS0256387
wikiData Q104908234