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10-[(4-Hydroxyphenyl)methyl]-24-methoxy-4,7,9,13,15,29-hexamethyl-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 29162e9b-93ec-4aef-ae10-36b3afe10743
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 10-[(4-hydroxyphenyl)methyl]-24-methoxy-4,7,9,13,15,29-hexamethyl-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/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(47)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)54-7)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)
InChI Key KXVWPJGBRWNKFP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H48N6O9
Molecular Weight 756.80 g/mol
Exact Mass 756.34827713 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.54
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 10-[(4-Hydroxyphenyl)methyl]-24-methoxy-4,7,9,13,15,29-hexamethyl-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 + 0.6226 62.26%
Caco-2 - 0.8222 82.22%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Nucleus 0.5523 55.23%
OATP2B1 inhibitior + 0.7203 72.03%
OATP1B1 inhibitior + 0.8403 84.03%
OATP1B3 inhibitior + 0.9243 92.43%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8633 86.33%
BSEP inhibitior + 0.9684 96.84%
P-glycoprotein inhibitior + 0.8352 83.52%
P-glycoprotein substrate + 0.9097 90.97%
CYP3A4 substrate + 0.6874 68.74%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.7963 79.63%
CYP3A4 inhibition + 0.7960 79.60%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.7516 75.16%
CYP inhibitory promiscuity - 0.8681 86.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6657 66.57%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.8003 80.03%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6897 68.97%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6678 66.78%
Acute Oral Toxicity (c) III 0.6888 68.88%
Estrogen receptor binding + 0.8144 81.44%
Androgen receptor binding + 0.7632 76.32%
Thyroid receptor binding + 0.6298 62.98%
Glucocorticoid receptor binding + 0.7439 74.39%
Aromatase binding + 0.5773 57.73%
PPAR gamma + 0.7876 78.76%
Honey bee toxicity - 0.7482 74.82%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8559 85.59%

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
CHEMBL2581 P07339 Cathepsin D 99.16% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.08% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.94% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.81% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.55% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.14% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.46% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.95% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.88% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.48% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.25% 82.38%
CHEMBL4208 P20618 Proteasome component C5 89.98% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.39% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.77% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 88.48% 97.05%
CHEMBL2535 P11166 Glucose transporter 88.47% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.37% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.98% 97.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.33% 97.25%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.16% 90.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.92% 89.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.80% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.91% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.63% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 81.30% 94.75%
CHEMBL217 P14416 Dopamine D2 receptor 81.20% 95.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.86% 89.67%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.59% 95.53%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.33% 99.09%

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 14390138
LOTUS LTS0264457
wikiData Q105147552