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17-[5-[2-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol

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 ad2f0f9b-fd0d-4d63-9c79-83975972a204
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-[5-[2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H60O10/c1-17(2)19(10-13-43-31-29(41)26(38)23(16-35)44-31)7-6-18(3)25-27(39)28(40)30-33(25,5)12-9-24-32(4)11-8-20(36)14-21(32)22(37)15-34(24,30)42/h17-31,35-42H,6-16H2,1-5H3
InChI Key ZCTALIWQSFXKKB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H60O10
Molecular Weight 628.80 g/mol
Exact Mass 628.41864811 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[5-[2-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7805 78.05%
Caco-2 - 0.8477 84.77%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6542 65.42%
OATP2B1 inhibitior - 0.5775 57.75%
OATP1B1 inhibitior + 0.8412 84.12%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.6976 69.76%
P-glycoprotein inhibitior + 0.6292 62.92%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7238 72.38%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8352 83.52%
CYP3A4 inhibition - 0.8608 86.08%
CYP2C9 inhibition - 0.8097 80.97%
CYP2C19 inhibition - 0.8147 81.47%
CYP2D6 inhibition - 0.9531 95.31%
CYP1A2 inhibition - 0.8905 89.05%
CYP2C8 inhibition + 0.5289 52.89%
CYP inhibitory promiscuity - 0.9242 92.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6438 64.38%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9281 92.81%
Skin irritation - 0.6804 68.04%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.7215 72.15%
Human Ether-a-go-go-Related Gene inhibition + 0.6448 64.48%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7396 73.96%
skin sensitisation - 0.9201 92.01%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6173 61.73%
Acute Oral Toxicity (c) I 0.5593 55.93%
Estrogen receptor binding + 0.6174 61.74%
Androgen receptor binding + 0.6851 68.51%
Thyroid receptor binding - 0.6165 61.65%
Glucocorticoid receptor binding - 0.4871 48.71%
Aromatase binding + 0.5739 57.39%
PPAR gamma + 0.5728 57.28%
Honey bee toxicity - 0.7290 72.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8992 89.92%

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 96.59% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 96.50% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.25% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.08% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.12% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.05% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.38% 95.58%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.45% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.20% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.61% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 90.59% 97.79%
CHEMBL237 P41145 Kappa opioid receptor 90.44% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.75% 89.05%
CHEMBL204 P00734 Thrombin 88.31% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.09% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.74% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 86.20% 90.17%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.23% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.90% 91.24%
CHEMBL233 P35372 Mu opioid receptor 84.30% 97.93%
CHEMBL1937 Q92769 Histone deacetylase 2 83.93% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.89% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 83.45% 93.18%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.99% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.16% 96.47%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.05% 95.83%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.04% 96.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.82% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.79% 97.14%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.58% 95.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.26% 94.23%

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 73800742
LOTUS LTS0155992
wikiData Q105371477