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3,6,8-trihydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-one

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 3d1e3a14-1779-4a52-a2f6-e7c0b6d367df
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives
IUPAC Name 3,6,8-trihydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-one
SMILES (Canonical) CC(C)C(CCC(C)C1CC(=O)C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O
SMILES (Isomeric) CC(C)C(CCC(C)C1CC(=O)C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O
InChI InChI=1S/C27H46O5/c1-15(2)20(29)7-6-16(3)18-13-21(30)24-26(18,5)11-9-23-25(4)10-8-17(28)12-19(25)22(31)14-27(23,24)32/h15-20,22-24,28-29,31-32H,6-14H2,1-5H3
InChI Key HRUJIYHHMYANHN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O5
Molecular Weight 450.70 g/mol
Exact Mass 450.33452456 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.70
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,6,8-trihydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9870 98.70%
Caco-2 - 0.5608 56.08%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6768 67.68%
OATP2B1 inhibitior - 0.5794 57.94%
OATP1B1 inhibitior + 0.8451 84.51%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6405 64.05%
P-glycoprotein inhibitior - 0.5837 58.37%
P-glycoprotein substrate + 0.5423 54.23%
CYP3A4 substrate + 0.6906 69.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7791 77.91%
CYP3A4 inhibition - 0.7889 78.89%
CYP2C9 inhibition - 0.8120 81.20%
CYP2C19 inhibition - 0.8959 89.59%
CYP2D6 inhibition - 0.9682 96.82%
CYP1A2 inhibition - 0.8438 84.38%
CYP2C8 inhibition - 0.8449 84.49%
CYP inhibitory promiscuity - 0.9025 90.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7234 72.34%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9404 94.04%
Skin irritation + 0.6315 63.15%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.7415 74.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4892 48.92%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6745 67.45%
skin sensitisation - 0.7652 76.52%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7694 76.94%
Acute Oral Toxicity (c) I 0.4687 46.87%
Estrogen receptor binding + 0.7288 72.88%
Androgen receptor binding + 0.7065 70.65%
Thyroid receptor binding + 0.5934 59.34%
Glucocorticoid receptor binding + 0.7278 72.78%
Aromatase binding + 0.5976 59.76%
PPAR gamma + 0.5344 53.44%
Honey bee toxicity - 0.8044 80.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9734 97.34%

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 96.62% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.74% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.43% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.29% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.25% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.96% 95.58%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.69% 82.69%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.61% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.14% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.46% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.50% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.23% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 83.12% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.09% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.38% 93.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.91% 85.31%
CHEMBL237 P41145 Kappa opioid receptor 81.80% 98.10%
CHEMBL299 P17252 Protein kinase C alpha 81.46% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.03% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.63% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.58% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.02% 97.14%

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 73808169
LOTUS LTS0067535
wikiData Q105032847