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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]octadec-4-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 ea559a59-6673-4be5-a19f-8d937f67e907
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]octadec-4-en-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40O7/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/h6-7,15-18,20-21,30-32H,8-14H2,1-5H3
InChI Key IRLUDYODCCYSBX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O7
Molecular Weight 488.60 g/mol
Exact Mass 488.27740361 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.64
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]octadec-4-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 + 0.8983 89.83%
Caco-2 - 0.6786 67.86%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5695 56.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior + 0.7680 76.80%
P-glycoprotein inhibitior - 0.4810 48.10%
P-glycoprotein substrate + 0.5756 57.56%
CYP3A4 substrate + 0.7086 70.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8783 87.83%
CYP3A4 inhibition - 0.8246 82.46%
CYP2C9 inhibition - 0.8760 87.60%
CYP2C19 inhibition - 0.8763 87.63%
CYP2D6 inhibition - 0.9547 95.47%
CYP1A2 inhibition - 0.7163 71.63%
CYP2C8 inhibition + 0.5802 58.02%
CYP inhibitory promiscuity - 0.9731 97.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6053 60.53%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9524 95.24%
Skin irritation + 0.5083 50.83%
Skin corrosion - 0.9027 90.27%
Ames mutagenesis - 0.5140 51.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7064 70.64%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5393 53.93%
skin sensitisation - 0.8443 84.43%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6723 67.23%
Acute Oral Toxicity (c) I 0.3569 35.69%
Estrogen receptor binding + 0.8001 80.01%
Androgen receptor binding + 0.7648 76.48%
Thyroid receptor binding + 0.6500 65.00%
Glucocorticoid receptor binding + 0.7567 75.67%
Aromatase binding + 0.7821 78.21%
PPAR gamma + 0.5739 57.39%
Honey bee toxicity - 0.7761 77.61%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9471 94.71%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.04% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.17% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.86% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.07% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.65% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.64% 97.25%
CHEMBL4208 P20618 Proteasome component C5 91.61% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.57% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.37% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.13% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.83% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.51% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.50% 96.61%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 87.32% 87.16%
CHEMBL2581 P07339 Cathepsin D 87.09% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.17% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.17% 92.88%
CHEMBL220 P22303 Acetylcholinesterase 85.07% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.76% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.12% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.16% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.09% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 81.62% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.43% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 81.29% 95.93%

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 14188966
LOTUS LTS0190287
wikiData Q105118945