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(1R,5S,9E,11S,14S,15R)-5-hydroxy-9,13,14-trimethyl-15-[(1S)-3-methyl-1-(methylamino)butyl]-2,6-dioxobicyclo[9.4.0]pentadeca-9,12-diene-1-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 898798c6-8573-4117-87c5-357e734183da
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (1R,5S,9E,11S,14S,15R)-5-hydroxy-9,13,14-trimethyl-15-[(1S)-3-methyl-1-(methylamino)butyl]-2,6-dioxobicyclo[9.4.0]pentadeca-9,12-diene-1-carbaldehyde
SMILES (Canonical) CC1C(C2(C(C=C(CCC(=O)C(CCC2=O)O)C)C=C1C)C=O)C(CC(C)C)NC
SMILES (Isomeric) C[C@H]1[C@H]([C@]2([C@@H](/C=C(/CCC(=O)[C@H](CCC2=O)O)\C)C=C1C)C=O)[C@H](CC(C)C)NC
InChI InChI=1S/C25H39NO4/c1-15(2)11-20(26-6)24-18(5)17(4)13-19-12-16(3)7-8-21(28)22(29)9-10-23(30)25(19,24)14-27/h12-15,18-20,22,24,26,29H,7-11H2,1-6H3/b16-12+/t18-,19+,20+,22+,24+,25+/m1/s1
InChI Key LEEMIFWRBUAKCM-ZOKKFPQFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H39NO4
Molecular Weight 417.60 g/mol
Exact Mass 417.28790873 g/mol
Topological Polar Surface Area (TPSA) 83.50 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,5S,9E,11S,14S,15R)-5-hydroxy-9,13,14-trimethyl-15-[(1S)-3-methyl-1-(methylamino)butyl]-2,6-dioxobicyclo[9.4.0]pentadeca-9,12-diene-1-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 + 0.5329 53.29%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5512 55.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8747 87.47%
OATP1B3 inhibitior + 0.9192 91.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6847 68.47%
P-glycoprotein inhibitior - 0.4792 47.92%
P-glycoprotein substrate + 0.5870 58.70%
CYP3A4 substrate + 0.6195 61.95%
CYP2C9 substrate - 0.8226 82.26%
CYP2D6 substrate - 0.6641 66.41%
CYP3A4 inhibition - 0.6805 68.05%
CYP2C9 inhibition - 0.7431 74.31%
CYP2C19 inhibition - 0.7926 79.26%
CYP2D6 inhibition - 0.9134 91.34%
CYP1A2 inhibition - 0.8155 81.55%
CYP2C8 inhibition - 0.6784 67.84%
CYP inhibitory promiscuity - 0.9022 90.22%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6505 65.05%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9818 98.18%
Skin irritation - 0.6047 60.47%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7086 70.86%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.7780 77.80%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6684 66.84%
Acute Oral Toxicity (c) III 0.4566 45.66%
Estrogen receptor binding + 0.6484 64.84%
Androgen receptor binding + 0.7003 70.03%
Thyroid receptor binding + 0.6097 60.97%
Glucocorticoid receptor binding + 0.7685 76.85%
Aromatase binding + 0.5865 58.65%
PPAR gamma + 0.6503 65.03%
Honey bee toxicity - 0.8324 83.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9269 92.69%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.38% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.91% 98.95%
CHEMBL4072 P07858 Cathepsin B 93.60% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.32% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.14% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.89% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.61% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.37% 90.71%
CHEMBL230 P35354 Cyclooxygenase-2 87.08% 89.63%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.32% 83.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.32% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.47% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.95% 93.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.33% 90.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.62% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.82% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.27% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.20% 96.61%
CHEMBL3837 P07711 Cathepsin L 81.71% 96.61%
CHEMBL268 P43235 Cathepsin K 81.53% 96.85%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.41% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.37% 96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163059816
LOTUS LTS0127292
wikiData Q105150521