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16-Hydroxy-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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 d5d11ab0-b05b-4ad0-8c01-d123c25d6c12
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 16-hydroxy-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(C)CCCC(C)(C1C(CC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O)O
SMILES (Isomeric) CC(C)CCCC(C)(C1C(CC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O)O
InChI InChI=1S/C27H46O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h17-18,20-24,29-30H,6-16H2,1-5H3
InChI Key JTNSBTTTXGDDMP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O3
Molecular Weight 418.70 g/mol
Exact Mass 418.34469533 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.76
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 - 0.5709 57.09%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6803 68.03%
OATP2B1 inhibitior - 0.5837 58.37%
OATP1B1 inhibitior + 0.9049 90.49%
OATP1B3 inhibitior + 0.9591 95.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7614 76.14%
P-glycoprotein inhibitior - 0.5743 57.43%
P-glycoprotein substrate + 0.6205 62.05%
CYP3A4 substrate + 0.7291 72.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7791 77.91%
CYP3A4 inhibition - 0.8614 86.14%
CYP2C9 inhibition - 0.7130 71.30%
CYP2C19 inhibition - 0.8703 87.03%
CYP2D6 inhibition - 0.9675 96.75%
CYP1A2 inhibition - 0.8491 84.91%
CYP2C8 inhibition - 0.7486 74.86%
CYP inhibitory promiscuity - 0.8718 87.18%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6760 67.60%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9437 94.37%
Skin irritation + 0.5976 59.76%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6774 67.74%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.5456 54.56%
skin sensitisation - 0.7032 70.32%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9441 94.41%
Acute Oral Toxicity (c) I 0.3879 38.79%
Estrogen receptor binding + 0.7568 75.68%
Androgen receptor binding + 0.6948 69.48%
Thyroid receptor binding + 0.6484 64.84%
Glucocorticoid receptor binding + 0.8312 83.12%
Aromatase binding + 0.7019 70.19%
PPAR gamma + 0.5962 59.62%
Honey bee toxicity - 0.7412 74.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9671 96.71%

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 98.05% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.50% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.31% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 95.91% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.91% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.52% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.52% 96.38%
CHEMBL299 P17252 Protein kinase C alpha 92.73% 98.03%
CHEMBL237 P41145 Kappa opioid receptor 91.94% 98.10%
CHEMBL1871 P10275 Androgen Receptor 91.80% 96.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.06% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.77% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.66% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.23% 93.56%
CHEMBL1902 P62942 FK506-binding protein 1A 88.51% 97.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.99% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.53% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.42% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.34% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.34% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.13% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.74% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.02% 91.03%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.97% 85.11%
CHEMBL2514 O95665 Neurotensin receptor 2 82.28% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.23% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.15% 97.14%
CHEMBL4581 P52732 Kinesin-like protein 1 82.03% 93.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.70% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.41% 82.69%
CHEMBL1907 P15144 Aminopeptidase N 80.36% 93.31%

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 162999585
LOTUS LTS0212570
wikiData Q105134878