PlantaeDB Logo
Login Sign-up

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

Top
Internal ID 32205acc-ac65-404f-932c-a719330359d5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 2,3,14-trihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(CCCC(C)(C)O)C1CCC2(C1(CCC3C2=CC(=O)C4=CC(C(CC34C)O)O)C)O
SMILES (Isomeric) CC(CCCC(C)(C)O)C1CCC2(C1(CCC3C2=CC(=O)C4=CC(C(CC34C)O)O)C)O
InChI InChI=1S/C27H42O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h13-14,16-18,22-23,29-32H,6-12,15H2,1-5H3
InChI Key HRSCYVHZLUCLNT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H42O5
Molecular Weight 446.60 g/mol
Exact Mass 446.30322444 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.5459 54.59%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8310 83.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8174 81.74%
P-glycoprotein inhibitior - 0.5765 57.65%
P-glycoprotein substrate + 0.6225 62.25%
CYP3A4 substrate + 0.6936 69.36%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8690 86.90%
CYP2C19 inhibition - 0.8364 83.64%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.9278 92.78%
CYP2C8 inhibition - 0.6885 68.85%
CYP inhibitory promiscuity - 0.8761 87.61%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6900 69.00%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9634 96.34%
Skin irritation + 0.6543 65.43%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3778 37.78%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5922 59.22%
skin sensitisation - 0.7034 70.34%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7324 73.24%
Acute Oral Toxicity (c) III 0.5365 53.65%
Estrogen receptor binding + 0.8136 81.36%
Androgen receptor binding + 0.8022 80.22%
Thyroid receptor binding + 0.7046 70.46%
Glucocorticoid receptor binding + 0.8389 83.89%
Aromatase binding + 0.7844 78.44%
PPAR gamma - 0.5414 54.14%
Honey bee toxicity - 0.8935 89.35%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9934 99.34%

Targets

Top

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%
CHEMBL2581 P07339 Cathepsin D 96.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.43% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.23% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.03% 85.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.58% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.62% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.28% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 88.83% 94.78%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.11% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.03% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.38% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.02% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.02% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.45% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.07% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.07% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.93% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.56% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.06% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.44% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.09% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 80.14% 97.79%

Plants that contains it

Top
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

Top
PubChem 162888827
LOTUS LTS0030253
wikiData Q105032806