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12,15-Dihydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-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 e6cfe300-0e22-4a67-a6de-799a9c211aff
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids
IUPAC Name 12,15-dihydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42O7/c1-15(18-14-23(3)25(5,35-23)21(30)33-18)26(31)11-12-27(32)17-13-20-28(34-20)9-6-7-19(29)24(28,4)16(17)8-10-22(26,27)2/h15-18,20-21,30-32H,6-14H2,1-5H3
InChI Key IJYQDIJELGDRPY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O7
Molecular Weight 490.60 g/mol
Exact Mass 490.29305367 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.87
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 12,15-Dihydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-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 + 0.8522 85.22%
Caco-2 - 0.6683 66.83%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5615 56.15%
OATP2B1 inhibitior - 0.5761 57.61%
OATP1B1 inhibitior + 0.8633 86.33%
OATP1B3 inhibitior + 0.9078 90.78%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior + 0.6338 63.38%
P-glycoprotein inhibitior - 0.5363 53.63%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7017 70.17%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.8352 83.52%
CYP3A4 inhibition - 0.8234 82.34%
CYP2C9 inhibition - 0.8567 85.67%
CYP2C19 inhibition - 0.8717 87.17%
CYP2D6 inhibition - 0.9550 95.50%
CYP1A2 inhibition - 0.6871 68.71%
CYP2C8 inhibition + 0.5527 55.27%
CYP inhibitory promiscuity - 0.9829 98.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6464 64.64%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9456 94.56%
Skin irritation - 0.5171 51.71%
Skin corrosion - 0.8921 89.21%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4538 45.38%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6143 61.43%
skin sensitisation - 0.8628 86.28%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5833 58.33%
Acute Oral Toxicity (c) III 0.3380 33.80%
Estrogen receptor binding + 0.7441 74.41%
Androgen receptor binding + 0.7571 75.71%
Thyroid receptor binding + 0.5663 56.63%
Glucocorticoid receptor binding + 0.7068 70.68%
Aromatase binding + 0.7117 71.17%
PPAR gamma + 0.5938 59.38%
Honey bee toxicity - 0.7902 79.02%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8858 88.58%

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 94.77% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.57% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.05% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.79% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 92.68% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.60% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.93% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 89.42% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.96% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 88.64% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.12% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.10% 100.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 87.18% 87.16%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.90% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.78% 94.45%
CHEMBL2581 P07339 Cathepsin D 86.40% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.24% 93.04%
CHEMBL4302 P08183 P-glycoprotein 1 85.79% 92.98%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.44% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.33% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.25% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.92% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.54% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.49% 95.89%
CHEMBL4208 P20618 Proteasome component C5 83.17% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.13% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.12% 91.03%
CHEMBL259 P32245 Melanocortin receptor 4 82.40% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.89% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 80.58% 91.19%

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.
Jaborosa bergii

Cross-Links

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PubChem 14188962
LOTUS LTS0210619
wikiData Q105114229