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17-(7-Hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-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 14266663-a6d8-461a-93e6-fec774ef005f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H48O6/c1-15(17(3)14-29)6-7-16(2)18-12-20(31)25-26(18,4)11-9-22-27(5)10-8-19(30)24(33)23(27)21(32)13-28(22,25)34/h6-7,15-25,29-34H,8-14H2,1-5H3
InChI Key UZMSBSHNTQAMIG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H48O6
Molecular Weight 480.70 g/mol
Exact Mass 480.34508925 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9471 94.71%
Caco-2 - 0.7529 75.29%
Blood Brain Barrier + 0.6635 66.35%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5480 54.80%
OATP2B1 inhibitior - 0.7186 71.86%
OATP1B1 inhibitior + 0.8685 86.85%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7150 71.50%
BSEP inhibitior - 0.7344 73.44%
P-glycoprotein inhibitior - 0.6285 62.85%
P-glycoprotein substrate - 0.5406 54.06%
CYP3A4 substrate + 0.6775 67.75%
CYP2C9 substrate - 0.7853 78.53%
CYP2D6 substrate - 0.7914 79.14%
CYP3A4 inhibition - 0.8630 86.30%
CYP2C9 inhibition - 0.8744 87.44%
CYP2C19 inhibition - 0.8561 85.61%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.8144 81.44%
CYP2C8 inhibition - 0.6780 67.80%
CYP inhibitory promiscuity - 0.9359 93.59%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7416 74.16%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9641 96.41%
Skin irritation + 0.4940 49.40%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.6928 69.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7458 74.58%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6236 62.36%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8225 82.25%
Acute Oral Toxicity (c) III 0.6037 60.37%
Estrogen receptor binding + 0.7675 76.75%
Androgen receptor binding + 0.6563 65.63%
Thyroid receptor binding + 0.5995 59.95%
Glucocorticoid receptor binding + 0.6919 69.19%
Aromatase binding + 0.6316 63.16%
PPAR gamma + 0.5625 56.25%
Honey bee toxicity - 0.7517 75.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9400 94.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.45% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 98.04% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL204 P00734 Thrombin 95.39% 96.01%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.53% 82.69%
CHEMBL2581 P07339 Cathepsin D 93.46% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.92% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.76% 95.58%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 89.69% 88.81%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.02% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.71% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.06% 95.89%
CHEMBL236 P41143 Delta opioid receptor 87.81% 99.35%
CHEMBL237 P41145 Kappa opioid receptor 87.47% 98.10%
CHEMBL268 P43235 Cathepsin K 85.25% 96.85%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.16% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.71% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.08% 98.75%
CHEMBL2996 Q05655 Protein kinase C delta 84.02% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.36% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.25% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.06% 97.14%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.76% 97.29%
CHEMBL4302 P08183 P-glycoprotein 1 81.06% 92.98%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.03% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.69% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 80.49% 90.17%

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 72967829
LOTUS LTS0012352
wikiData Q105282326