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(7-Hydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,5'-oxolane]-16-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 3c9ee61b-1942-4480-8fa9-7f3f3541b31a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives
IUPAC Name (7-hydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,5'-oxolane]-16-yl) acetate
SMILES (Canonical) CC1CC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C)C)C)(C)O)OC1(C)C
SMILES (Isomeric) CC1CC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C)C)C)(C)O)OC1(C)C
InChI InChI=1S/C30H46O5/c1-17-16-30(35-26(17,3)4)29(7,32)25-24(34-30)15-23-21-9-8-19-14-20(33-18(2)31)10-12-27(19,5)22(21)11-13-28(23,25)6/h8,17,20-25,32H,9-16H2,1-7H3
InChI Key QVXASAQEUDEXHC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.79
H-Bond Acceptor 5
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 (7-Hydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,5'-oxolane]-16-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 + 0.9911 99.11%
Caco-2 - 0.6485 64.85%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8245 82.45%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.9276 92.76%
OATP1B3 inhibitior - 0.4536 45.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5071 50.71%
BSEP inhibitior + 0.8720 87.20%
P-glycoprotein inhibitior + 0.5905 59.05%
P-glycoprotein substrate - 0.5190 51.90%
CYP3A4 substrate + 0.7482 74.82%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8756 87.56%
CYP3A4 inhibition - 0.7490 74.90%
CYP2C9 inhibition - 0.7341 73.41%
CYP2C19 inhibition - 0.7716 77.16%
CYP2D6 inhibition - 0.9407 94.07%
CYP1A2 inhibition - 0.5561 55.61%
CYP2C8 inhibition + 0.6780 67.80%
CYP inhibitory promiscuity - 0.8395 83.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4482 44.82%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9419 94.19%
Skin irritation + 0.5565 55.65%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.8670 86.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7400 74.00%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5107 51.07%
skin sensitisation - 0.8154 81.54%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7484 74.84%
Acute Oral Toxicity (c) III 0.4145 41.45%
Estrogen receptor binding + 0.7788 77.88%
Androgen receptor binding + 0.7253 72.53%
Thyroid receptor binding + 0.5688 56.88%
Glucocorticoid receptor binding + 0.7721 77.21%
Aromatase binding + 0.7469 74.69%
PPAR gamma + 0.6193 61.93%
Honey bee toxicity - 0.6817 68.17%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9937 99.37%

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 98.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.93% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.24% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.09% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.29% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.54% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 88.00% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.66% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.11% 94.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.28% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.67% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.35% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.01% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.77% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.64% 93.56%
CHEMBL5028 O14672 ADAM10 81.60% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.53% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.90% 92.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.28% 89.05%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.21% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.17% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.12% 82.69%

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 73836507
LOTUS LTS0215676
wikiData Q105228979