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Neotigogenin 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 e166204f-6f2c-4362-999e-f4c7c236a0d4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1
InChI InChI=1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3
InChI Key LVRAKYNQYKVPIK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H46O4
Molecular Weight 458.70 g/mol
Exact Mass 458.33960994 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.36
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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4948-43-0
Spirostan-3-yl acetate
Spirostan-3-yl acetate #
DTXSID60310354
LVRAKYNQYKVPIK-UHFFFAOYSA-N
NSC226093
NSC226095
NSC226096
AKOS005720862
NSC-226093
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Neotigogenin acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9848 98.48%
Caco-2 - 0.6256 62.56%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7464 74.64%
OATP2B1 inhibitior - 0.5663 56.63%
OATP1B1 inhibitior + 0.9595 95.95%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.6750 67.50%
P-glycoprotein inhibitior + 0.6259 62.59%
P-glycoprotein substrate - 0.7593 75.93%
CYP3A4 substrate + 0.7477 74.77%
CYP2C9 substrate - 0.7982 79.82%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8757 87.57%
CYP2C9 inhibition - 0.8425 84.25%
CYP2C19 inhibition - 0.8095 80.95%
CYP2D6 inhibition - 0.8953 89.53%
CYP1A2 inhibition - 0.8852 88.52%
CYP2C8 inhibition + 0.4590 45.90%
CYP inhibitory promiscuity - 0.9204 92.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6552 65.52%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.8926 89.26%
Skin irritation - 0.7922 79.22%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4897 48.97%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8581 85.81%
skin sensitisation - 0.8904 89.04%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.4841 48.41%
Acute Oral Toxicity (c) III 0.6374 63.74%
Estrogen receptor binding + 0.7723 77.23%
Androgen receptor binding - 0.4939 49.39%
Thyroid receptor binding - 0.5386 53.86%
Glucocorticoid receptor binding + 0.7583 75.83%
Aromatase binding + 0.7085 70.85%
PPAR gamma + 0.6453 64.53%
Honey bee toxicity - 0.5219 52.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9337 93.37%

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 97.68% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.84% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 93.81% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.39% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.61% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.52% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.66% 91.11%
CHEMBL233 P35372 Mu opioid receptor 90.02% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.38% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.31% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.11% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.90% 96.38%
CHEMBL204 P00734 Thrombin 88.48% 96.01%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.16% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 86.90% 98.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.81% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 84.98% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.64% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.45% 98.99%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.67% 97.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.51% 97.31%
CHEMBL236 P41143 Delta opioid receptor 81.12% 99.35%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.04% 95.50%
CHEMBL5028 O14672 ADAM10 80.76% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.72% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.55% 89.00%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.14% 95.27%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.00% 94.08%

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.
Kallstroemia maxima

Cross-Links

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PubChem 313012
LOTUS LTS0003408
wikiData Q82059273