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[18-Acetyloxy-5,10,17-trihydroxy-2,16-dimethyl-15-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-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 239ae308-be57-4c19-8316-509f07f0a8b0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name [18-acetyloxy-5,10,17-trihydroxy-2,16-dimethyl-15-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-yl] acetate
SMILES (Canonical) CC(C)C(C)C1(CC1C(C)C2CC(C3C2(C(C(C4C3C(C5C6(C4(CCC(C6)O)C)O5)O)OC(=O)C)O)C)OC(=O)C)C
SMILES (Isomeric) CC(C)C(C)C1(CC1C(C)C2CC(C3C2(C(C(C4C3C(C5C6(C4(CCC(C6)O)C)O5)O)OC(=O)C)O)C)OC(=O)C)C
InChI InChI=1S/C34H54O8/c1-15(2)17(4)31(7)14-22(31)16(3)21-12-23(40-18(5)35)25-24-26(28(41-19(6)36)29(39)33(21,25)9)32(8)11-10-20(37)13-34(32)30(42-34)27(24)38/h15-17,20-30,37-39H,10-14H2,1-9H3
InChI Key KXIMHPWXMXCLCG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H54O8
Molecular Weight 590.80 g/mol
Exact Mass 590.38186868 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [18-Acetyloxy-5,10,17-trihydroxy-2,16-dimethyl-15-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-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 + 0.9595 95.95%
Caco-2 - 0.7930 79.30%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7094 70.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8525 85.25%
OATP1B3 inhibitior + 0.8583 85.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior - 0.5533 55.33%
P-glycoprotein inhibitior + 0.6669 66.69%
P-glycoprotein substrate + 0.5616 56.16%
CYP3A4 substrate + 0.7113 71.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8293 82.93%
CYP3A4 inhibition - 0.5688 56.88%
CYP2C9 inhibition - 0.6476 64.76%
CYP2C19 inhibition - 0.6869 68.69%
CYP2D6 inhibition - 0.9591 95.91%
CYP1A2 inhibition - 0.6215 62.15%
CYP2C8 inhibition + 0.5759 57.59%
CYP inhibitory promiscuity - 0.9740 97.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6670 66.70%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9199 91.99%
Skin irritation - 0.5442 54.42%
Skin corrosion - 0.9045 90.45%
Ames mutagenesis - 0.5516 55.16%
Human Ether-a-go-go-Related Gene inhibition - 0.4782 47.82%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8515 85.15%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.7052 70.52%
Acute Oral Toxicity (c) III 0.2891 28.91%
Estrogen receptor binding + 0.7057 70.57%
Androgen receptor binding + 0.6909 69.09%
Thyroid receptor binding - 0.5371 53.71%
Glucocorticoid receptor binding + 0.6459 64.59%
Aromatase binding + 0.7133 71.33%
PPAR gamma + 0.6179 61.79%
Honey bee toxicity - 0.6815 68.15%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9800 98.00%

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 98.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.36% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.55% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.37% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.76% 85.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.49% 94.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.89% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.13% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.76% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.26% 89.05%
CHEMBL2581 P07339 Cathepsin D 87.68% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.93% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.89% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 86.43% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.05% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.53% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.12% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.18% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.49% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.49% 91.19%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.38% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.88% 97.14%
CHEMBL5028 O14672 ADAM10 81.49% 97.50%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 81.23% 92.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.01% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 80.98% 90.17%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.64% 94.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.36% 93.04%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.28% 89.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.22% 95.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.14% 95.56%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.06% 94.97%

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 73119871
LOTUS LTS0130419
wikiData Q105147356