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[(13S,16S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-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 3817d602-f781-4e5f-b19d-21788bfe4e30
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name [(13S,16S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-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/C47H58N6O16/c1-22-41(59)49-23(2)45(63)52(5)31(18-26-8-13-29(65-7)14-9-26)42(60)50-24(3)46(64)53(6)32-19-27-10-15-30(16-11-27)67-34-20-28(40(66-25(4)55)36(44(62)48-22)51-43(32)61)12-17-33(34)68-47-39(58)38(57)37(56)35(21-54)69-47/h8-17,20,22-24,31-32,35-40,47,54,56-58H,18-19,21H2,1-7H3,(H,48,62)(H,49,59)(H,50,60)(H,51,61)/t22?,23?,24-,31?,32-,35+,36?,37+,38-,39+,40?,47+/m0/s1
InChI Key WQXPDCSSMUFLBC-WUWYLGKPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H58N6O16
Molecular Weight 963.00 g/mol
Exact Mass 962.39092978 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -1.26
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(13S,16S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-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 - 0.8537 85.37%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.5856 58.56%
OATP2B1 inhibitior - 0.5760 57.60%
OATP1B1 inhibitior + 0.8184 81.84%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8719 87.19%
P-glycoprotein inhibitior + 0.7524 75.24%
P-glycoprotein substrate + 0.8280 82.80%
CYP3A4 substrate + 0.7359 73.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8590 85.90%
CYP3A4 inhibition - 0.8241 82.41%
CYP2C9 inhibition - 0.9173 91.73%
CYP2C19 inhibition - 0.9202 92.02%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.8754 87.54%
CYP2C8 inhibition + 0.7264 72.64%
CYP inhibitory promiscuity - 0.9253 92.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6658 66.58%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.8090 80.90%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7740 77.40%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9080 90.80%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7096 70.96%
Acute Oral Toxicity (c) III 0.6531 65.31%
Estrogen receptor binding + 0.8082 80.82%
Androgen receptor binding + 0.7341 73.41%
Thyroid receptor binding + 0.6149 61.49%
Glucocorticoid receptor binding + 0.7084 70.84%
Aromatase binding + 0.5829 58.29%
PPAR gamma + 0.7949 79.49%
Honey bee toxicity - 0.6657 66.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.4504 45.04%

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 99.74% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.25% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.97% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.90% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.59% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.06% 94.00%
CHEMBL4208 P20618 Proteasome component C5 93.88% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.48% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.42% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.22% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.08% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.67% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.15% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.39% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.24% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.41% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.24% 95.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.48% 97.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.68% 86.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.02% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 83.60% 91.19%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.11% 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.
Rauvolfia verticillata

Cross-Links

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PubChem 5320896
NPASS NPC199986