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6,20-Dimethyl-20-(4-methyl-3-methylidenepentyl)-17,19-dioxahexacyclo[14.4.1.02,15.02,18.05,14.06,11]henicosane-9,13,14-triol

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 e5db0061-ffe0-4d1f-8b6a-aeb71d1b8d58
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name 6,20-dimethyl-20-(4-methyl-3-methylidenepentyl)-17,19-dioxahexacyclo[14.4.1.02,15.02,18.05,14.06,11]henicosane-9,13,14-triol
SMILES (Canonical) CC(C)C(=C)CCC1(C2CC3C4C2(CCC5C4(C(CC6C5(CCC(C6)O)C)O)O)C(O3)O1)C
SMILES (Isomeric) CC(C)C(=C)CCC1(C2CC3C4C2(CCC5C4(C(CC6C5(CCC(C6)O)C)O)O)C(O3)O1)C
InChI InChI=1S/C28H44O5/c1-15(2)16(3)6-10-26(5)21-14-19-23-27(21,24(32-19)33-26)11-8-20-25(4)9-7-18(29)12-17(25)13-22(30)28(20,23)31/h15,17-24,29-31H,3,6-14H2,1-2,4-5H3
InChI Key XJLWIBHADPJVNO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O5
Molecular Weight 460.60 g/mol
Exact Mass 460.31887450 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,20-Dimethyl-20-(4-methyl-3-methylidenepentyl)-17,19-dioxahexacyclo[14.4.1.02,15.02,18.05,14.06,11]henicosane-9,13,14-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9315 93.15%
Caco-2 - 0.6825 68.25%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6310 63.10%
OATP2B1 inhibitior - 0.5738 57.38%
OATP1B1 inhibitior + 0.8628 86.28%
OATP1B3 inhibitior + 0.8439 84.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6389 63.89%
P-glycoprotein inhibitior - 0.5956 59.56%
P-glycoprotein substrate - 0.5298 52.98%
CYP3A4 substrate + 0.6911 69.11%
CYP2C9 substrate - 0.7872 78.72%
CYP2D6 substrate - 0.7863 78.63%
CYP3A4 inhibition - 0.7831 78.31%
CYP2C9 inhibition - 0.8015 80.15%
CYP2C19 inhibition - 0.7747 77.47%
CYP2D6 inhibition - 0.9431 94.31%
CYP1A2 inhibition - 0.8123 81.23%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9321 93.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5585 55.85%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9218 92.18%
Skin irritation + 0.5695 56.95%
Skin corrosion - 0.9177 91.77%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3700 37.00%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5353 53.53%
skin sensitisation - 0.8041 80.41%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6270 62.70%
Acute Oral Toxicity (c) I 0.5767 57.67%
Estrogen receptor binding + 0.6226 62.26%
Androgen receptor binding + 0.6597 65.97%
Thyroid receptor binding + 0.6075 60.75%
Glucocorticoid receptor binding + 0.6474 64.74%
Aromatase binding + 0.6740 67.40%
PPAR gamma + 0.6519 65.19%
Honey bee toxicity - 0.7381 73.81%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9889 98.89%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.93% 97.25%
CHEMBL3837 P07711 Cathepsin L 96.45% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.66% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.40% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.15% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.43% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.81% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.49% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.65% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.63% 92.62%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 86.58% 92.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.42% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.33% 95.17%
CHEMBL4040 P28482 MAP kinase ERK2 86.03% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.66% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.59% 89.05%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.22% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.47% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 82.87% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.44% 90.08%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.93% 85.30%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.92% 93.10%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.91% 98.75%
CHEMBL237 P41145 Kappa opioid receptor 80.72% 98.10%
CHEMBL2581 P07339 Cathepsin D 80.34% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.23% 95.50%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.01% 96.03%

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 162995712
LOTUS LTS0034114
wikiData Q104201041