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17-(6-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-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 8b2d4a12-e0af-45a8-98a7-ff2d60cfe31f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(6-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
SMILES (Canonical) CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCC3(C2=CC(C4(C3(CCC(C4)O)C)O)O)O)C
SMILES (Isomeric) CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCC3(C2=CC(C4(C3(CCC(C4)O)C)O)O)O)C
InChI InChI=1S/C28H46O5/c1-17(7-8-18(2)24(3,4)31)20-9-10-21-22-15-23(30)28(33)16-19(29)11-12-26(28,6)27(22,32)14-13-25(20,21)5/h7-8,15,17-21,23,29-33H,9-14,16H2,1-6H3
InChI Key GVBUWUSEFGIKOJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O5
Molecular Weight 462.70 g/mol
Exact Mass 462.33452456 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(6-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9835 98.35%
Caco-2 - 0.6457 64.57%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6315 63.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8410 84.10%
OATP1B3 inhibitior + 0.8853 88.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.6823 68.23%
P-glycoprotein inhibitior - 0.6410 64.10%
P-glycoprotein substrate + 0.5689 56.89%
CYP3A4 substrate + 0.6494 64.94%
CYP2C9 substrate - 0.7713 77.13%
CYP2D6 substrate - 0.7725 77.25%
CYP3A4 inhibition - 0.9141 91.41%
CYP2C9 inhibition - 0.8360 83.60%
CYP2C19 inhibition - 0.7940 79.40%
CYP2D6 inhibition - 0.9445 94.45%
CYP1A2 inhibition - 0.8508 85.08%
CYP2C8 inhibition - 0.6689 66.89%
CYP inhibitory promiscuity - 0.8973 89.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6192 61.92%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9417 94.17%
Skin irritation + 0.5732 57.32%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6961 69.61%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7379 73.79%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6697 66.97%
Acute Oral Toxicity (c) I 0.6247 62.47%
Estrogen receptor binding + 0.8247 82.47%
Androgen receptor binding + 0.7503 75.03%
Thyroid receptor binding + 0.7006 70.06%
Glucocorticoid receptor binding + 0.7320 73.20%
Aromatase binding + 0.5931 59.31%
PPAR gamma + 0.5585 55.85%
Honey bee toxicity - 0.7969 79.69%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9865 98.65%

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 98.60% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.05% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.83% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.68% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 91.03% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.95% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.63% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 90.22% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.46% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.60% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.42% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.91% 97.14%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.62% 95.69%
CHEMBL1977 P11473 Vitamin D receptor 85.04% 99.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.37% 91.07%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.54% 92.86%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.31% 85.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.29% 85.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.06% 94.23%
CHEMBL1951 P21397 Monoamine oxidase A 82.86% 91.49%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.35% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.04% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.78% 100.00%

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 163059986
LOTUS LTS0047846
wikiData Q104167514