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(9S,13R,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

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 c85c1ab9-d2ac-46bf-9912-d39a36b9ccb1
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name (9S,13R,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H40O5/c1-17-7-9-24(34-27(17)33)18(2)21-12-14-30(6)22-16-23(31)26-20(8-10-25(32)35-28(26,3)4)15-19(22)11-13-29(21,30)5/h7-8,10,15,18,21,23-24,26,31H,9,11-14,16H2,1-6H3/t18-,21+,23?,24-,26-,29+,30-/m0/s1
InChI Key XOZSMWFUVBFKTJ-VXCWJECFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O5
Molecular Weight 480.60 g/mol
Exact Mass 480.28757437 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.60
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9S,13R,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.5985 59.85%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7694 76.94%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8211 82.11%
OATP1B3 inhibitior + 0.9586 95.86%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8729 87.29%
P-glycoprotein inhibitior + 0.8233 82.33%
P-glycoprotein substrate + 0.5629 56.29%
CYP3A4 substrate + 0.7028 70.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9018 90.18%
CYP3A4 inhibition - 0.7457 74.57%
CYP2C9 inhibition - 0.8970 89.70%
CYP2C19 inhibition - 0.9673 96.73%
CYP2D6 inhibition - 0.9617 96.17%
CYP1A2 inhibition - 0.8322 83.22%
CYP2C8 inhibition + 0.6710 67.10%
CYP inhibitory promiscuity - 0.9794 97.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5562 55.62%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9468 94.68%
Skin irritation + 0.5909 59.09%
Skin corrosion - 0.8915 89.15%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7781 77.81%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.7371 73.71%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6566 65.66%
Acute Oral Toxicity (c) I 0.3876 38.76%
Estrogen receptor binding + 0.7958 79.58%
Androgen receptor binding + 0.7811 78.11%
Thyroid receptor binding + 0.6462 64.62%
Glucocorticoid receptor binding + 0.8179 81.79%
Aromatase binding + 0.7838 78.38%
PPAR gamma + 0.6430 64.30%
Honey bee toxicity - 0.8224 82.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9852 98.52%

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 98.36% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.32% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 96.37% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.21% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.38% 85.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.13% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.10% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.76% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 89.56% 90.17%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.44% 85.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.07% 85.14%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.88% 91.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.74% 93.99%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.71% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.98% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.83% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.11% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.11% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.69% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 82.35% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.29% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.01% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.04% 95.50%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.88% 96.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.86% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.48% 81.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.21% 94.00%

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 100933457
LOTUS LTS0068489
wikiData Q105338052