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15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,14-dihydroxy-5-methoxy-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 71de4069-3afa-4ed3-a1b9-1711b26d3486
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]-6,14-dihydroxy-5-methoxy-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)OC)C)O5)O)C)C
SMILES (Isomeric) CC1=C(C(=O)OC(C1)C(C)C2(C(CC3=C2CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)O)C)C
InChI InChI=1S/C29H40O7/c1-13-9-20(35-26(33)14(13)2)15(3)27(4)18-7-8-19-17(16(18)10-22(27)30)11-24-29(36-24)25(32)21(34-6)12-23(31)28(19,29)5/h15,17,19-22,24-25,30,32H,7-12H2,1-6H3
InChI Key WRODZBLWLIGDPA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O7
Molecular Weight 500.60 g/mol
Exact Mass 500.27740361 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 3.26
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 3

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]-6,14-dihydroxy-5-methoxy-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 + 0.9667 96.67%
Caco-2 - 0.6939 69.39%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7133 71.33%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.8607 86.07%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6624 66.24%
BSEP inhibitior + 0.7503 75.03%
P-glycoprotein inhibitior + 0.6124 61.24%
P-glycoprotein substrate + 0.5552 55.52%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 0.8303 83.03%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.7829 78.29%
CYP2C9 inhibition - 0.7974 79.74%
CYP2C19 inhibition - 0.8684 86.84%
CYP2D6 inhibition - 0.9432 94.32%
CYP1A2 inhibition - 0.7218 72.18%
CYP2C8 inhibition + 0.6140 61.40%
CYP inhibitory promiscuity - 0.9607 96.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5385 53.85%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9405 94.05%
Skin irritation - 0.5135 51.35%
Skin corrosion - 0.9185 91.85%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4791 47.91%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5889 58.89%
skin sensitisation - 0.8524 85.24%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.8825 88.25%
Acute Oral Toxicity (c) I 0.3447 34.47%
Estrogen receptor binding + 0.7895 78.95%
Androgen receptor binding + 0.7489 74.89%
Thyroid receptor binding - 0.5152 51.52%
Glucocorticoid receptor binding + 0.7379 73.79%
Aromatase binding + 0.6453 64.53%
PPAR gamma + 0.6134 61.34%
Honey bee toxicity - 0.6930 69.30%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9673 96.73%

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 98.53% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 95.21% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.46% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.34% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.68% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.63% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.62% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.76% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 86.36% 97.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.70% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.63% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.30% 93.03%
CHEMBL204 P00734 Thrombin 85.04% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.93% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.89% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.69% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.59% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.53% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 82.96% 97.79%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.39% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.64% 86.33%
CHEMBL2581 P07339 Cathepsin D 81.42% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.35% 95.89%

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 73306746
LOTUS LTS0220816
wikiData Q105311442