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[4,5-dihydroxy-6-[[10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-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 69e5a688-859f-499e-a045-ad68fb7fb17b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [4,5-dihydroxy-6-[[10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate
SMILES (Canonical) CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)OC(=O)C)O)O)CO)C
SMILES (Isomeric) CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)OC(=O)C)O)O)CO)C
InChI InChI=1S/C34H56O7/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(13-16-34(23,19-35)28(25)14-15-33(26,27)5)41-32-31(38)30(37)29(18-39-32)40-22(4)36/h9,20-21,24-32,35,37-38H,6-8,10-19H2,1-5H3
InChI Key VECOUZYKNOVLDX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O7
Molecular Weight 576.80 g/mol
Exact Mass 576.40260412 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.40
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-dihydroxy-6-[[10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-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 + 0.9073 90.73%
Caco-2 - 0.8376 83.76%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8655 86.55%
OATP2B1 inhibitior - 0.5689 56.89%
OATP1B1 inhibitior + 0.9021 90.21%
OATP1B3 inhibitior - 0.2977 29.77%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior - 0.4670 46.70%
P-glycoprotein inhibitior + 0.6491 64.91%
P-glycoprotein substrate + 0.6882 68.82%
CYP3A4 substrate + 0.7605 76.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.9169 91.69%
CYP2C9 inhibition - 0.8254 82.54%
CYP2C19 inhibition - 0.8665 86.65%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.7490 74.90%
CYP2C8 inhibition + 0.6324 63.24%
CYP inhibitory promiscuity - 0.9034 90.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6432 64.32%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9393 93.93%
Skin irritation - 0.5850 58.50%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4269 42.69%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6231 62.31%
skin sensitisation - 0.8999 89.99%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8700 87.00%
Acute Oral Toxicity (c) III 0.6549 65.49%
Estrogen receptor binding + 0.7560 75.60%
Androgen receptor binding + 0.6871 68.71%
Thyroid receptor binding - 0.6597 65.97%
Glucocorticoid receptor binding + 0.6074 60.74%
Aromatase binding + 0.5843 58.43%
PPAR gamma + 0.5218 52.18%
Honey bee toxicity - 0.7226 72.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9754 97.54%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.88% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.61% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.21% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.36% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.43% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.70% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.36% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.74% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.11% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.66% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.50% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.99% 95.89%
CHEMBL5028 O14672 ADAM10 84.81% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.65% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.54% 94.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.87% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.08% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.06% 93.18%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.17% 94.33%
CHEMBL237 P41145 Kappa opioid receptor 80.95% 98.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.52% 96.47%

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 72783538
LOTUS LTS0061388
wikiData Q105284514