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[3'-(1,4-diacetyloxy-2,3,4-trimethylpentyl)-16-hydroxy-3',10-dimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate

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 820ccea2-97b5-4821-afa3-399dfd192dd7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name [3'-(1,4-diacetyloxy-2,3,4-trimethylpentyl)-16-hydroxy-3',10-dimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H54O9/c1-19(20(2)31(6,7)43-23(5)38)30(42-22(4)37)33(9)35(44-33)29(40)17-28-26-11-10-24-16-25(39)12-14-32(24,8)27(26)13-15-34(28,35)18-41-21(3)36/h19-20,24,26-30,40H,10-18H2,1-9H3
InChI Key XOJRUWKKDXDTAW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O9
Molecular Weight 618.80 g/mol
Exact Mass 618.37678330 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3'-(1,4-diacetyloxy-2,3,4-trimethylpentyl)-16-hydroxy-3',10-dimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9664 96.64%
Caco-2 - 0.7943 79.43%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7545 75.45%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9270 92.70%
P-glycoprotein inhibitior + 0.7706 77.06%
P-glycoprotein substrate + 0.5826 58.26%
CYP3A4 substrate + 0.7373 73.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8326 83.26%
CYP3A4 inhibition - 0.8055 80.55%
CYP2C9 inhibition - 0.5933 59.33%
CYP2C19 inhibition - 0.7443 74.43%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.8557 85.57%
CYP2C8 inhibition + 0.6126 61.26%
CYP inhibitory promiscuity - 0.9461 94.61%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6732 67.32%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.6333 63.33%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.6011 60.11%
Human Ether-a-go-go-Related Gene inhibition - 0.4131 41.31%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8537 85.37%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8265 82.65%
Acute Oral Toxicity (c) III 0.5160 51.60%
Estrogen receptor binding + 0.7670 76.70%
Androgen receptor binding + 0.7779 77.79%
Thyroid receptor binding - 0.5513 55.13%
Glucocorticoid receptor binding + 0.8019 80.19%
Aromatase binding + 0.7888 78.88%
PPAR gamma + 0.7027 70.27%
Honey bee toxicity - 0.6511 65.11%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9509 95.09%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.84% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 97.00% 98.03%
CHEMBL2581 P07339 Cathepsin D 95.26% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.99% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.74% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.23% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.07% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.40% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.39% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 89.48% 97.79%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.20% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.89% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.14% 95.71%
CHEMBL204 P00734 Thrombin 86.70% 96.01%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.49% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.38% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.91% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.74% 95.89%
CHEMBL1871 P10275 Androgen Receptor 83.41% 96.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.02% 91.07%
CHEMBL5028 O14672 ADAM10 82.37% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.36% 90.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.05% 94.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.92% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.90% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.50% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.91% 99.17%
CHEMBL1914 P06276 Butyrylcholinesterase 80.58% 95.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.05% 93.04%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85307133
LOTUS LTS0063391
wikiData Q105337772