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(9-Hydroxy-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-yl) 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 7aa3440e-aa28-48be-915b-fe215a701831
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives
IUPAC Name (9-hydroxy-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-yl) acetate
SMILES (Canonical) CC1CC2(C3(C4C(O2)CC5C46CC(C7C5CCC8C7(CC(C(C8)OC(=O)C)O)C)OC6O3)C)OC1(C)C
SMILES (Isomeric) CC1CC2(C3(C4C(O2)CC5C46CC(C7C5CCC8C7(CC(C(C8)OC(=O)C)O)C)OC6O3)C)OC1(C)C
InChI InChI=1S/C30H44O7/c1-14-11-30(37-26(14,3)4)28(6)24-21(35-30)10-18-17-8-7-16-9-20(33-15(2)31)19(32)12-27(16,5)23(17)22-13-29(18,24)25(34-22)36-28/h14,16-25,32H,7-13H2,1-6H3
InChI Key IJOFSNXNVOTGDI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O7
Molecular Weight 516.70 g/mol
Exact Mass 516.30870374 g/mol
Topological Polar Surface Area (TPSA) 83.40 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9-Hydroxy-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9865 98.65%
Caco-2 - 0.7486 74.86%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7172 71.72%
OATP2B1 inhibitior - 0.7108 71.08%
OATP1B1 inhibitior + 0.8831 88.31%
OATP1B3 inhibitior + 0.8363 83.63%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.6572 65.72%
P-glycoprotein inhibitior - 0.4595 45.95%
P-glycoprotein substrate + 0.6421 64.21%
CYP3A4 substrate + 0.7306 73.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition - 0.7045 70.45%
CYP2C9 inhibition - 0.7666 76.66%
CYP2C19 inhibition - 0.7613 76.13%
CYP2D6 inhibition - 0.9619 96.19%
CYP1A2 inhibition - 0.7888 78.88%
CYP2C8 inhibition + 0.5584 55.84%
CYP inhibitory promiscuity - 0.9769 97.69%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5819 58.19%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9295 92.95%
Skin irritation - 0.5656 56.56%
Skin corrosion - 0.8904 89.04%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5161 51.61%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6592 65.92%
skin sensitisation - 0.8479 84.79%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5457 54.57%
Acute Oral Toxicity (c) IV 0.3308 33.08%
Estrogen receptor binding + 0.6522 65.22%
Androgen receptor binding + 0.7269 72.69%
Thyroid receptor binding + 0.5273 52.73%
Glucocorticoid receptor binding + 0.7442 74.42%
Aromatase binding + 0.7400 74.00%
PPAR gamma + 0.6545 65.45%
Honey bee toxicity - 0.6636 66.36%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9662 96.62%

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 98.51% 96.09%
CHEMBL204 P00734 Thrombin 95.88% 96.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.44% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.04% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 92.24% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.86% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.75% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.93% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 87.01% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.35% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.90% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.86% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.01% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.98% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.71% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.28% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.00% 89.05%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.98% 89.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.77% 95.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.51% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.48% 97.28%

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 72836100
LOTUS LTS0264879
wikiData Q105114034