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(1S,2R,7R,9S,11R,12S,16S)-15-[(1S)-1-[(1S,2R,6S)-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]octadeca-4,14-diene-3,13-dione

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 7500bded-0eca-4f26-97d0-aa33c84b75bc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > 5,6-epoxysteroids
IUPAC Name (1S,2R,7R,9S,11R,12S,16S)-15-[(1S)-1-[(1S,2R,6S)-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]octadeca-4,14-diene-3,13-dione
SMILES (Canonical) CC(C1CC2(C(O2)(C(O1)O)C)C)C3=CC(=O)C4C3(CCC5C4CC6C7(C5(C(=O)C=CC7)C)O6)C
SMILES (Isomeric) C[C@H](C1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=CC(=O)[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]6[C@@]7([C@@]5(C(=O)C=CC7)C)O6)C
InChI InChI=1S/C28H36O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)17-12-18(29)22-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,12,14-16,19,21-23,31H,8-11,13H2,1-5H3/t14-,15+,16-,19?,21-,22+,23+,24+,25-,26-,27+,28-/m0/s1
InChI Key XPVLMCMZMJSPIB-LQUOAVCVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36O6
Molecular Weight 468.60 g/mol
Exact Mass 468.25118886 g/mol
Topological Polar Surface Area (TPSA) 88.70 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.51
H-Bond Acceptor 6
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 (1S,2R,7R,9S,11R,12S,16S)-15-[(1S)-1-[(1S,2R,6S)-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]octadeca-4,14-diene-3,13-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9491 94.91%
Caco-2 - 0.6103 61.03%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7246 72.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.9601 96.01%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 0.9024 90.24%
P-glycoprotein inhibitior + 0.7021 70.21%
P-glycoprotein substrate + 0.5879 58.79%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.8703 87.03%
CYP2C9 inhibition - 0.9136 91.36%
CYP2C19 inhibition - 0.9247 92.47%
CYP2D6 inhibition - 0.9559 95.59%
CYP1A2 inhibition - 0.5494 54.94%
CYP2C8 inhibition + 0.6481 64.81%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5747 57.47%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9546 95.46%
Skin irritation + 0.5591 55.91%
Skin corrosion - 0.8890 88.90%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3885 38.85%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5342 53.42%
skin sensitisation - 0.8044 80.44%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6726 67.26%
Acute Oral Toxicity (c) IV 0.2869 28.69%
Estrogen receptor binding + 0.8786 87.86%
Androgen receptor binding + 0.7846 78.46%
Thyroid receptor binding + 0.6927 69.27%
Glucocorticoid receptor binding + 0.8295 82.95%
Aromatase binding + 0.7609 76.09%
PPAR gamma + 0.6150 61.50%
Honey bee toxicity - 0.7153 71.53%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9820 98.20%

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 95.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.42% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.78% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.43% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 91.09% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.55% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.50% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.06% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.94% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.31% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.27% 94.45%
CHEMBL4208 P20618 Proteasome component C5 88.73% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.73% 99.23%
CHEMBL259 P32245 Melanocortin receptor 4 87.08% 95.38%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.73% 86.00%
CHEMBL220 P22303 Acetylcholinesterase 85.02% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.95% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.72% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.06% 92.88%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.96% 94.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.91% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.76% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.98% 85.30%
CHEMBL2996 Q05655 Protein kinase C delta 81.95% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.24% 96.77%

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.
Salpichroa origanifolia

Cross-Links

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PubChem 102131257
LOTUS LTS0087825
wikiData Q105339012