17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

Details

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Internal ID e398830f-bae4-4afd-a628-8f681038adce
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical) CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C
SMILES (Isomeric) CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C
InChI InChI=1S/C28H44O/c1-18(2)19(3)10-11-20(4)22-12-13-23-26-24(14-16-28(22,23)6)27(5)15-8-7-9-21(27)17-25(26)29/h7,9,17-20,22-24,26H,8,10-16H2,1-6H3
InChI Key IBLOZCAKIPITHP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O
Molecular Weight 396.60 g/mol
Exact Mass 396.339216023 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 9.00
Atomic LogP (AlogP) 7.62
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6473 64.73%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5251 52.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8677 86.77%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9461 94.61%
P-glycoprotein inhibitior + 0.7231 72.31%
P-glycoprotein substrate - 0.5914 59.14%
CYP3A4 substrate + 0.7005 70.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8843 88.43%
CYP3A4 inhibition - 0.9161 91.61%
CYP2C9 inhibition - 0.7821 78.21%
CYP2C19 inhibition - 0.6310 63.10%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.8156 81.56%
CYP2C8 inhibition - 0.7918 79.18%
CYP inhibitory promiscuity + 0.5430 54.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5104 51.04%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.9705 97.05%
Skin irritation + 0.5195 51.95%
Skin corrosion - 0.9721 97.21%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7054 70.54%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.5262 52.62%
skin sensitisation + 0.8101 81.01%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.7032 70.32%
Estrogen receptor binding + 0.8777 87.77%
Androgen receptor binding + 0.8473 84.73%
Thyroid receptor binding + 0.7299 72.99%
Glucocorticoid receptor binding + 0.7957 79.57%
Aromatase binding - 0.5087 50.87%
PPAR gamma + 0.5777 57.77%
Honey bee toxicity - 0.7870 78.70%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9968 99.68%

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 97.79% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.44% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.09% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.77% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.90% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.17% 97.09%
CHEMBL240 Q12809 HERG 87.59% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.49% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.86% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 84.97% 90.17%
CHEMBL1871 P10275 Androgen Receptor 84.87% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.72% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.71% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.34% 90.00%

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.
Harrisonia abyssinica

Cross-Links

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PubChem 14589067
LOTUS LTS0136462
wikiData Q105036569