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15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,6,14-trihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-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 c7c0adbd-8ef6-431e-83a6-6cb61fe99988
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > 5,6-epoxysteroids
IUPAC Name 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,6,14-trihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one
SMILES (Canonical) CC1=C(C(=O)OC(C1)C(C)C2(C(CC3=C2CCC4C3CC5C6(C4(C(=O)CC(C6O)O)C)O5)O)C)C
SMILES (Isomeric) CC1=C(C(=O)OC(C1)C(C)C2(C(CC3=C2CCC4C3CC5C6(C4(C(=O)CC(C6O)O)C)O5)O)C)C
InChI InChI=1S/C28H38O7/c1-12-8-20(34-25(33)13(12)2)14(3)26(4)17-6-7-18-16(15(17)9-21(26)30)10-23-28(35-23)24(32)19(29)11-22(31)27(18,28)5/h14,16,18-21,23-24,29-30,32H,6-11H2,1-5H3
InChI Key RYLWKUXPXHPXJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H38O7
Molecular Weight 486.60 g/mol
Exact Mass 486.26175355 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.61
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,6,14-trihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9422 94.22%
Caco-2 - 0.6861 68.61%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7423 74.23%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8550 85.50%
OATP1B3 inhibitior + 0.9219 92.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6124 61.24%
BSEP inhibitior + 0.7624 76.24%
P-glycoprotein inhibitior - 0.4879 48.79%
P-glycoprotein substrate + 0.5261 52.61%
CYP3A4 substrate + 0.7005 70.05%
CYP2C9 substrate - 0.8253 82.53%
CYP2D6 substrate - 0.8872 88.72%
CYP3A4 inhibition - 0.7575 75.75%
CYP2C9 inhibition - 0.8326 83.26%
CYP2C19 inhibition - 0.8719 87.19%
CYP2D6 inhibition - 0.9510 95.10%
CYP1A2 inhibition - 0.7589 75.89%
CYP2C8 inhibition + 0.5282 52.82%
CYP inhibitory promiscuity - 0.9836 98.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5187 51.87%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9412 94.12%
Skin irritation + 0.5639 56.39%
Skin corrosion - 0.9052 90.52%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6549 65.49%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6336 63.36%
skin sensitisation - 0.8306 83.06%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.8516 85.16%
Acute Oral Toxicity (c) I 0.3288 32.88%
Estrogen receptor binding + 0.7811 78.11%
Androgen receptor binding + 0.7446 74.46%
Thyroid receptor binding - 0.4923 49.23%
Glucocorticoid receptor binding + 0.7160 71.60%
Aromatase binding + 0.6837 68.37%
PPAR gamma + 0.5673 56.73%
Honey bee toxicity - 0.7653 76.53%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9825 98.25%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.28% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 94.86% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.02% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.35% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.60% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.56% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.53% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.90% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.18% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.09% 93.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.10% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.90% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 82.96% 97.05%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.75% 85.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.31% 97.14%
CHEMBL1951 P21397 Monoamine oxidase A 81.82% 91.49%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.80% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.50% 97.25%
CHEMBL2581 P07339 Cathepsin D 81.18% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.94% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.82% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 80.70% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.59% 100.00%

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.
Tubocapsicum anomalum

Cross-Links

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PubChem 73306745
LOTUS LTS0112027
wikiData Q105247685