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[10-[(4-Methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-28-yl] acetate

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 e4c2bf87-86f5-4279-99bb-de21bb54aba1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name [10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-28-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H60N6O16/c1-23-42(60)50-24(2)45(63)52(5)32(19-27-9-14-30(66-8)15-10-27)43(61)51-25(3)46(64)53(6)33-20-28-11-16-31(17-12-28)68-35-21-29(41(67-26(4)56)37(44(62)49-23)54(7)47(33)65)13-18-34(35)69-48-40(59)39(58)38(57)36(22-55)70-48/h9-18,21,23-25,32-33,36-41,48,55,57-59H,19-20,22H2,1-8H3,(H,49,62)(H,50,60)(H,51,61)
InChI Key QIFVSSNYXKBIEF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H60N6O16
Molecular Weight 977.00 g/mol
Exact Mass 976.40657985 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.92
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-[(4-Methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-28-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8978 89.78%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.5525 55.25%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8129 81.29%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9062 90.62%
P-glycoprotein inhibitior + 0.7540 75.40%
P-glycoprotein substrate + 0.8283 82.83%
CYP3A4 substrate + 0.7379 73.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8590 85.90%
CYP3A4 inhibition - 0.8257 82.57%
CYP2C9 inhibition - 0.8816 88.16%
CYP2C19 inhibition - 0.9039 90.39%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.8784 87.84%
CYP2C8 inhibition + 0.7440 74.40%
CYP inhibitory promiscuity - 0.9021 90.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6541 65.41%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.8089 80.89%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7572 75.72%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9045 90.45%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7218 72.18%
Acute Oral Toxicity (c) III 0.6449 64.49%
Estrogen receptor binding + 0.8056 80.56%
Androgen receptor binding + 0.7327 73.27%
Thyroid receptor binding + 0.6238 62.38%
Glucocorticoid receptor binding + 0.7248 72.48%
Aromatase binding + 0.5796 57.96%
PPAR gamma + 0.7951 79.51%
Honey bee toxicity - 0.6619 66.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.4264 42.64%

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 99.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.18% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.90% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.22% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.95% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.44% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.25% 95.56%
CHEMBL4208 P20618 Proteasome component C5 95.03% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.22% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.91% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.80% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.61% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.31% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.98% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.39% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.12% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.25% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.38% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.23% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.18% 91.19%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.25% 90.95%

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 162855482
LOTUS LTS0113626
wikiData Q105221359