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[(1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate

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 8f041ae7-c530-4455-92b7-57de80439cfa
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11-,18-12-/t24-,25-,26+,28+,30-,31+,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1
InChI Key ZDIWBBJUVBDSOV-BVBPAMSLSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C46H54O13
Molecular Weight 814.90 g/mol
Exact Mass 814.35644177 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.31
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8233 82.33%
Caco-2 - 0.8679 86.79%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7401 74.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8135 81.35%
OATP1B3 inhibitior + 0.8999 89.99%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7537 75.37%
BSEP inhibitior + 0.9782 97.82%
P-glycoprotein inhibitior + 0.7581 75.81%
P-glycoprotein substrate + 0.7552 75.52%
CYP3A4 substrate + 0.7425 74.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.5302 53.02%
CYP2C9 inhibition - 0.8073 80.73%
CYP2C19 inhibition - 0.8543 85.43%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.8425 84.25%
CYP2C8 inhibition + 0.8110 81.10%
CYP inhibitory promiscuity - 0.9175 91.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6721 67.21%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9150 91.50%
Skin irritation - 0.7051 70.51%
Skin corrosion - 0.9350 93.50%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8007 80.07%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8941 89.41%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.5542 55.42%
Acute Oral Toxicity (c) I 0.5215 52.15%
Estrogen receptor binding + 0.7823 78.23%
Androgen receptor binding + 0.7609 76.09%
Thyroid receptor binding + 0.6249 62.49%
Glucocorticoid receptor binding + 0.7255 72.55%
Aromatase binding + 0.6308 63.08%
PPAR gamma + 0.7561 75.61%
Honey bee toxicity - 0.6955 69.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9923 99.23%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.90% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.77% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.15% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 91.76% 97.79%
CHEMBL4423 P51684 C-C chemokine receptor type 6 91.73% 91.50%
CHEMBL221 P23219 Cyclooxygenase-1 91.37% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.27% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.60% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.27% 91.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.81% 91.07%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.47% 94.08%
CHEMBL5028 O14672 ADAM10 85.29% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.18% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.15% 94.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.50% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.30% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 83.27% 91.19%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.11% 83.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.65% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.63% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.38% 94.00%

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.
Trigonostemon reidioides

Cross-Links

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PubChem 22525192
LOTUS LTS0003138
wikiData Q105372276