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10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

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 77a279b7-0ed0-4ad3-9c3f-45a13f9d74a9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)O)C)CCC78C3(CC(=O)C9(C7CC(CC9)(C)C=O)CO8)C)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)O)C)CCC78C3(CC(=O)C9(C7CC(CC9)(C)C=O)CO8)C)C)C
InChI InChI=1S/C46H72O17/c1-40(2)25-7-11-43(5)26(8-12-46-27-15-41(3,20-48)13-14-45(27,21-59-46)28(50)16-44(43,46)6)42(25,4)10-9-29(40)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h20,22-27,29-39,47,49,51-56H,7-19,21H2,1-6H3
InChI Key HBJASEMIIYLYEC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O17
Molecular Weight 897.10 g/mol
Exact Mass 896.47695082 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.49
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5933 59.33%
Caco-2 - 0.8827 88.27%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7570 75.70%
OATP2B1 inhibitior - 0.8774 87.74%
OATP1B1 inhibitior + 0.7836 78.36%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7568 75.68%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.5106 51.06%
CYP3A4 substrate + 0.7472 74.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8543 85.43%
CYP3A4 inhibition - 0.8655 86.55%
CYP2C9 inhibition - 0.8436 84.36%
CYP2C19 inhibition - 0.8707 87.07%
CYP2D6 inhibition - 0.9573 95.73%
CYP1A2 inhibition - 0.9226 92.26%
CYP2C8 inhibition + 0.7028 70.28%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6428 64.28%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.6695 66.95%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6764 67.64%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9294 92.94%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.5372 53.72%
Acute Oral Toxicity (c) I 0.5879 58.79%
Estrogen receptor binding + 0.7666 76.66%
Androgen receptor binding + 0.7533 75.33%
Thyroid receptor binding - 0.5598 55.98%
Glucocorticoid receptor binding + 0.6846 68.46%
Aromatase binding + 0.6411 64.11%
PPAR gamma + 0.7683 76.83%
Honey bee toxicity - 0.5734 57.34%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9117 91.17%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.68% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.48% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.41% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.67% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.71% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 87.31% 92.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.06% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.63% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.23% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.11% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.56% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.59% 96.61%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.32% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.99% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.23% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.38% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.40% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 80.69% 90.17%
CHEMBL259 P32245 Melanocortin receptor 4 80.41% 95.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.34% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.29% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.10% 92.94%

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.
Androsace umbellata

Cross-Links

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PubChem 162912544
LOTUS LTS0169910
wikiData Q105025320