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3,4,6,8-tetrahydroxy-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 895c6a77-9d49-4821-b25d-ef46b8581fb1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name 3,4,6,8-tetrahydroxy-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(C4O)O)C)O)O)C)O
SMILES (Isomeric) CC(C)C(CCC(C)C1CC(=O)C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O
InChI InChI=1S/C27H46O6/c1-14(2)17(28)7-6-15(3)16-12-19(30)24-25(16,4)11-9-21-26(5)10-8-18(29)23(32)22(26)20(31)13-27(21,24)33/h14-18,20-24,28-29,31-33H,6-13H2,1-5H3
InChI Key HHISQTCEBVYNHD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O6
Molecular Weight 466.60 g/mol
Exact Mass 466.32943918 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4,6,8-tetrahydroxy-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 + 0.9693 96.93%
Caco-2 - 0.6634 66.34%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7109 71.09%
OATP2B1 inhibitior - 0.5786 57.86%
OATP1B1 inhibitior + 0.9005 90.05%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5364 53.64%
P-glycoprotein inhibitior - 0.6060 60.60%
P-glycoprotein substrate - 0.5157 51.57%
CYP3A4 substrate + 0.6723 67.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7939 79.39%
CYP3A4 inhibition - 0.8192 81.92%
CYP2C9 inhibition - 0.8322 83.22%
CYP2C19 inhibition - 0.8164 81.64%
CYP2D6 inhibition - 0.9654 96.54%
CYP1A2 inhibition - 0.8061 80.61%
CYP2C8 inhibition - 0.8678 86.78%
CYP inhibitory promiscuity - 0.9568 95.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7253 72.53%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9483 94.83%
Skin irritation + 0.6119 61.19%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.7678 76.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4055 40.55%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6450 64.50%
skin sensitisation - 0.7793 77.93%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8150 81.50%
Acute Oral Toxicity (c) III 0.4549 45.49%
Estrogen receptor binding + 0.7007 70.07%
Androgen receptor binding + 0.6825 68.25%
Thyroid receptor binding + 0.5420 54.20%
Glucocorticoid receptor binding + 0.6968 69.68%
Aromatase binding + 0.5704 57.04%
PPAR gamma - 0.4891 48.91%
Honey bee toxicity - 0.8289 82.89%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9681 96.81%

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 97.80% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.77% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.75% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.23% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.12% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.01% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.08% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.05% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.62% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.31% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.31% 95.58%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.16% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.34% 91.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.18% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.27% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.02% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.09% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 81.04% 98.10%

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 72963170
LOTUS LTS0275819
wikiData Q105028309