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17-[5-[(3,4-dihydroxy-5-methoxyoxan-2-yl)oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol

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 a6a74708-dd7c-4ea2-a611-ee7410a55f0f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-[5-[(3,4-dihydroxy-5-methoxyoxan-2-yl)oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol
SMILES (Canonical) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4O)O)C)O)C)O)COC5C(C(C(CO5)OC)O)O
SMILES (Isomeric) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4O)O)C)O)C)O)COC5C(C(C(CO5)OC)O)O
InChI InChI=1S/C34H60O9/c1-17(2)19(15-42-32-31(40)30(39)26(41-6)16-43-32)8-7-18(3)22-14-25(37)27-20-13-24(36)28-29(38)23(35)10-12-33(28,4)21(20)9-11-34(22,27)5/h17-32,35-40H,7-16H2,1-6H3
InChI Key OAGSRNSUBLXQCH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H60O9
Molecular Weight 612.80 g/mol
Exact Mass 612.42373349 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.72
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[5-[(3,4-dihydroxy-5-methoxyoxan-2-yl)oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5967 59.67%
Caco-2 - 0.8436 84.36%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6746 67.46%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8700 87.00%
OATP1B3 inhibitior + 0.9075 90.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8460 84.60%
P-glycoprotein inhibitior + 0.6438 64.38%
P-glycoprotein substrate + 0.6283 62.83%
CYP3A4 substrate + 0.7481 74.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8198 81.98%
CYP3A4 inhibition - 0.9483 94.83%
CYP2C9 inhibition - 0.8387 83.87%
CYP2C19 inhibition - 0.8276 82.76%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.8820 88.20%
CYP2C8 inhibition + 0.4945 49.45%
CYP inhibitory promiscuity - 0.9659 96.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7024 70.24%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.7276 72.76%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.5978 59.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4366 43.66%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6308 63.08%
skin sensitisation - 0.9109 91.09%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8928 89.28%
Acute Oral Toxicity (c) I 0.5078 50.78%
Estrogen receptor binding + 0.6151 61.51%
Androgen receptor binding + 0.6660 66.60%
Thyroid receptor binding - 0.5823 58.23%
Glucocorticoid receptor binding - 0.5236 52.36%
Aromatase binding + 0.5616 56.16%
PPAR gamma + 0.6005 60.05%
Honey bee toxicity - 0.5423 54.23%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7927 79.27%

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
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.37% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.62% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.92% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 93.75% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.71% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.27% 91.11%
CHEMBL240 Q12809 HERG 92.91% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.67% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.25% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.53% 89.05%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.25% 95.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.70% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.71% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.63% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 85.49% 98.10%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.34% 85.31%
CHEMBL4581 P52732 Kinesin-like protein 1 85.17% 93.18%
CHEMBL226 P30542 Adenosine A1 receptor 84.97% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.97% 92.62%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.42% 97.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.31% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.74% 95.36%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.80% 92.78%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 81.44% 87.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.97% 89.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.76% 92.94%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.60% 95.71%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.43% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.13% 96.47%

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 72973042
LOTUS LTS0066275
wikiData Q105188661