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isogosterone D

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 29493d2a-7541-4cfe-b540-6f8bdc5b15ea
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 3-oxosteroids > 3-oxo delta-1,4-steroids
IUPAC Name [(1R,2R,10R,11S,13S,14S,16R)-16-[(2R)-3-acetyloxy-6-methylheptan-2-yl]-10,14-dimethyl-7-oxo-15,19-dioxapentacyclo[14.2.1.01,14.02,11.05,10]nonadeca-5,8-dien-13-yl] acetate
SMILES (Canonical) CC(C)CCC(C(C)C12CCC3(O1)C4CCC5=CC(=O)C=CC5(C4CC(C3(O2)C)OC(=O)C)C)OC(=O)C
SMILES (Isomeric) C[C@H](C(CCC(C)C)OC(=O)C)[C@]12CC[C@@]3(O1)[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4C[C@@H]([C@@]3(O2)C)OC(=O)C)C
InChI InChI=1S/C31H44O7/c1-18(2)8-11-26(35-20(4)32)19(3)31-15-14-30(38-31)24-10-9-22-16-23(34)12-13-28(22,6)25(24)17-27(36-21(5)33)29(30,7)37-31/h12-13,16,18-19,24-27H,8-11,14-15,17H2,1-7H3/t19-,24-,25+,26?,27+,28+,29+,30-,31+/m1/s1
InChI Key VZAQLESCSMZQIM-PZKLDJMMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H44O7
Molecular Weight 528.70 g/mol
Exact Mass 528.30870374 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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CHEMBL514959

2D Structure

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2D Structure of isogosterone D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9880 98.80%
Caco-2 - 0.7147 71.47%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8340 83.40%
OATP2B1 inhibitior - 0.8644 86.44%
OATP1B1 inhibitior + 0.8056 80.56%
OATP1B3 inhibitior - 0.4287 42.87%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9870 98.70%
P-glycoprotein inhibitior + 0.8424 84.24%
P-glycoprotein substrate + 0.5471 54.71%
CYP3A4 substrate + 0.7463 74.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9006 90.06%
CYP3A4 inhibition - 0.6000 60.00%
CYP2C9 inhibition - 0.8470 84.70%
CYP2C19 inhibition - 0.8905 89.05%
CYP2D6 inhibition - 0.9303 93.03%
CYP1A2 inhibition - 0.8332 83.32%
CYP2C8 inhibition + 0.6507 65.07%
CYP inhibitory promiscuity - 0.8008 80.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5118 51.18%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9200 92.00%
Skin irritation + 0.4938 49.38%
Skin corrosion - 0.8917 89.17%
Ames mutagenesis - 0.5528 55.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7253 72.53%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6174 61.74%
skin sensitisation - 0.8139 81.39%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7510 75.10%
Acute Oral Toxicity (c) III 0.4500 45.00%
Estrogen receptor binding + 0.8870 88.70%
Androgen receptor binding + 0.7654 76.54%
Thyroid receptor binding + 0.6571 65.71%
Glucocorticoid receptor binding + 0.8436 84.36%
Aromatase binding + 0.8202 82.02%
PPAR gamma + 0.7383 73.83%
Honey bee toxicity - 0.7690 76.90%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9934 99.34%

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 98.75% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.24% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.34% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.03% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 94.64% 95.93%
CHEMBL2581 P07339 Cathepsin D 93.67% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.41% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.11% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.01% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.96% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.43% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.82% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.74% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.81% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.98% 95.71%
CHEMBL230 P35354 Cyclooxygenase-2 86.22% 89.63%
CHEMBL1871 P10275 Androgen Receptor 85.91% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.21% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.46% 96.61%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 84.24% 92.95%
CHEMBL340 P08684 Cytochrome P450 3A4 84.00% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.89% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.37% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.80% 96.38%
CHEMBL5028 O14672 ADAM10 82.03% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.77% 96.77%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.47% 89.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.09% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 21589552
LOTUS LTS0099284
wikiData Q105299588