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(1R,3S,4R,6S,9R,10R,12S,13R,14S,17S,19S,21R)-6-(hydroxymethyl)-10,13,14,19-tetramethyl-24,27-dioxa-23-azaoctacyclo[11.10.3.13,7.117,21.01,14.03,12.04,9.017,23]octacosane-8,11,25-trione

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 6876cb32-9e0c-4714-8650-1cb8f8fa229f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (1R,3S,4R,6S,9R,10R,12S,13R,14S,17S,19S,21R)-6-(hydroxymethyl)-10,13,14,19-tetramethyl-24,27-dioxa-23-azaoctacyclo[11.10.3.13,7.117,21.01,14.03,12.04,9.017,23]octacosane-8,11,25-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H41NO6/c1-15-7-18-12-31-29(9-15,36-18)6-5-27(4)26(3)11-21(33)37-30(27,31)14-28-10-19-17(13-32)8-20(28)22(24(19)35)16(2)23(34)25(26)28/h15-20,22,25,32H,5-14H2,1-4H3/t15-,16+,17+,18+,19?,20+,22-,25+,26+,27-,28-,29-,30+/m0/s1
InChI Key QJAMOOUANGRYAU-SFBRYAMOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H41NO6
Molecular Weight 511.60 g/mol
Exact Mass 511.29338803 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,4R,6S,9R,10R,12S,13R,14S,17S,19S,21R)-6-(hydroxymethyl)-10,13,14,19-tetramethyl-24,27-dioxa-23-azaoctacyclo[11.10.3.13,7.117,21.01,14.03,12.04,9.017,23]octacosane-8,11,25-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7105 71.05%
Caco-2 - 0.6661 66.61%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4721 47.21%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8234 82.34%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7352 73.52%
BSEP inhibitior + 0.8289 82.89%
P-glycoprotein inhibitior - 0.4597 45.97%
P-glycoprotein substrate + 0.6497 64.97%
CYP3A4 substrate + 0.7067 70.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8470 84.70%
CYP3A4 inhibition - 0.8554 85.54%
CYP2C9 inhibition - 0.9132 91.32%
CYP2C19 inhibition - 0.8760 87.60%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.9352 93.52%
CYP2C8 inhibition + 0.4770 47.70%
CYP inhibitory promiscuity - 0.8813 88.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5484 54.84%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9382 93.82%
Skin irritation - 0.7802 78.02%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.5070 50.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4817 48.17%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5176 51.76%
skin sensitisation - 0.8872 88.72%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.8428 84.28%
Acute Oral Toxicity (c) III 0.6226 62.26%
Estrogen receptor binding + 0.7945 79.45%
Androgen receptor binding + 0.7796 77.96%
Thyroid receptor binding - 0.5281 52.81%
Glucocorticoid receptor binding + 0.7494 74.94%
Aromatase binding + 0.7769 77.69%
PPAR gamma + 0.6031 60.31%
Honey bee toxicity - 0.7401 74.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.6906 69.06%

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 98.11% 96.09%
CHEMBL4072 P07858 Cathepsin B 95.16% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.91% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.26% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.25% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.18% 98.95%
CHEMBL332 P03956 Matrix metalloproteinase-1 88.56% 94.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.45% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.40% 85.14%
CHEMBL299 P17252 Protein kinase C alpha 87.99% 98.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.16% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.78% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.11% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 84.80% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.78% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.35% 93.00%
CHEMBL259 P32245 Melanocortin receptor 4 84.24% 95.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.09% 95.56%
CHEMBL1871 P10275 Androgen Receptor 82.26% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.69% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.28% 93.10%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.26% 98.46%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.85% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.66% 95.50%

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.
There are no matching plants.

Cross-Links

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PubChem 101741711
LOTUS LTS0094847
wikiData Q105222516