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3,5,6,7-tetrahydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-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 cf01a342-3d69-4af5-bd2a-5f3f31e8a065
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 3,5,6,7-tetrahydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H44O5/c1-15(2)7-6-8-16(3)18-9-10-19-21-22(20(29)14-25(18,19)4)26(5)12-11-17(28)13-27(26,32)24(31)23(21)30/h15-19,23-24,28,30-32H,6-14H2,1-5H3
InChI Key SFIBNALHKRCVQL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O5
Molecular Weight 448.60 g/mol
Exact Mass 448.31887450 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.77
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 3,5,6,7-tetrahydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.5135 51.35%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7639 76.39%
OATP2B1 inhibitior - 0.7210 72.10%
OATP1B1 inhibitior + 0.9128 91.28%
OATP1B3 inhibitior + 0.8829 88.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6659 66.59%
P-glycoprotein inhibitior - 0.7000 70.00%
P-glycoprotein substrate + 0.6284 62.84%
CYP3A4 substrate + 0.6865 68.65%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.8669 86.69%
CYP2C9 inhibition - 0.8366 83.66%
CYP2C19 inhibition - 0.7655 76.55%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition - 0.8104 81.04%
CYP inhibitory promiscuity - 0.8821 88.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6704 67.04%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9400 94.00%
Skin irritation + 0.6255 62.55%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4055 40.55%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6397 63.97%
skin sensitisation - 0.7756 77.56%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6603 66.03%
Acute Oral Toxicity (c) I 0.5472 54.72%
Estrogen receptor binding + 0.7532 75.32%
Androgen receptor binding + 0.7590 75.90%
Thyroid receptor binding + 0.5904 59.04%
Glucocorticoid receptor binding + 0.7493 74.93%
Aromatase binding + 0.6286 62.86%
PPAR gamma - 0.6121 61.21%
Honey bee toxicity - 0.8622 86.22%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9906 99.06%

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
CHEMBL2581 P07339 Cathepsin D 96.17% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.26% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.63% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.16% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.95% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.00% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 90.59% 98.03%
CHEMBL1937 Q92769 Histone deacetylase 2 90.44% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 90.08% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.67% 85.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.55% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.20% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.40% 96.47%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 85.51% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.78% 100.00%
CHEMBL1871 P10275 Androgen Receptor 84.36% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.10% 89.00%
CHEMBL1907 P15144 Aminopeptidase N 82.30% 93.31%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.21% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.03% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.03% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.82% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.44% 96.21%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.06% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.45% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.40% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.31% 95.89%

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 85096380
LOTUS LTS0024313
wikiData Q105251758