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17-(6,7-Dihydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,8,14,15-heptol

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 b6382b74-efeb-4dc3-92cd-562bbe54e7bf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(6,7-dihydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,8,14,15-heptol
SMILES (Canonical) CC(C=CC(C)C(C)(CO)O)C1CC(C2(C1(CCC3C2(CC(C4(C3(CCC(C4O)O)C)O)O)O)C)O)O
SMILES (Isomeric) CC(C=CC(C)C(C)(CO)O)C1CC(C2(C1(CCC3C2(CC(C4(C3(CCC(C4O)O)C)O)O)O)C)O)O
InChI InChI=1S/C28H48O9/c1-15(6-7-16(2)25(5,34)14-29)17-12-20(31)28(37)23(17,3)11-9-19-24(4)10-8-18(30)22(33)27(24,36)21(32)13-26(19,28)35/h6-7,15-22,29-37H,8-14H2,1-5H3
InChI Key YBHRKPRZIIWOHY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H48O9
Molecular Weight 528.70 g/mol
Exact Mass 528.32983310 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.16
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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

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 - 0.7842 78.42%
Blood Brain Barrier + 0.6635 66.35%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5480 54.80%
OATP2B1 inhibitior - 0.5797 57.97%
OATP1B1 inhibitior + 0.8505 85.05%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7150 71.50%
BSEP inhibitior - 0.6128 61.28%
P-glycoprotein inhibitior - 0.5134 51.34%
P-glycoprotein substrate + 0.5314 53.14%
CYP3A4 substrate + 0.6608 66.08%
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 + 0.4453 44.53%
CYP inhibitory promiscuity - 0.9359 93.59%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7416 74.16%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9433 94.33%
Skin irritation + 0.4940 49.40%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7204 72.04%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6334 63.34%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8743 87.43%
Acute Oral Toxicity (c) III 0.6037 60.37%
Estrogen receptor binding + 0.7721 77.21%
Androgen receptor binding + 0.7419 74.19%
Thyroid receptor binding + 0.6101 61.01%
Glucocorticoid receptor binding + 0.6749 67.49%
Aromatase binding + 0.6755 67.55%
PPAR gamma + 0.5805 58.05%
Honey bee toxicity - 0.8233 82.33%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5600 56.00%
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 99.27% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.03% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.32% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.19% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.62% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.48% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 89.95% 94.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.39% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.94% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 87.49% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.42% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.31% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.33% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 84.20% 92.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.87% 97.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.28% 91.07%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.44% 90.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.40% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.13% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.86% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.10% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.86% 96.61%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.58% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.10% 93.56%

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 72730299
LOTUS LTS0142326
wikiData Q105345852