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17-(5,6-dimethylhept-3-en-2-yl)-5,6,11-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-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 d784026b-4d8f-4a0f-9136-c25359342a1c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name 17-(5,6-dimethylhept-3-en-2-yl)-5,6,11-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CC(C3C2CC(C4(C3(C(=O)C=CC4)C)O)O)O)C
SMILES (Isomeric) CC(C)C(C)C=CC(C)C1CCC2C1(CC(C3C2CC(C4(C3(C(=O)C=CC4)C)O)O)O)C
InChI InChI=1S/C28H44O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-10,16-22,24-25,29,31-32H,11-15H2,1-6H3
InChI Key ITMUZJMPSMWNMS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O4
Molecular Weight 444.60 g/mol
Exact Mass 444.32395988 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-5,6,11-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 - 0.6556 65.56%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7717 77.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8710 87.10%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.6629 66.29%
P-glycoprotein inhibitior - 0.5566 55.66%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7135 71.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.8135 81.35%
CYP2C9 inhibition - 0.8659 86.59%
CYP2C19 inhibition - 0.7602 76.02%
CYP2D6 inhibition - 0.9698 96.98%
CYP1A2 inhibition - 0.6865 68.65%
CYP2C8 inhibition - 0.6594 65.94%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6136 61.36%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9651 96.51%
Skin irritation + 0.6592 65.92%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.6614 66.14%
Human Ether-a-go-go-Related Gene inhibition - 0.4032 40.32%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5036 50.36%
skin sensitisation - 0.7199 71.99%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.5529 55.29%
Acute Oral Toxicity (c) I 0.4703 47.03%
Estrogen receptor binding + 0.8473 84.73%
Androgen receptor binding + 0.7689 76.89%
Thyroid receptor binding + 0.6864 68.64%
Glucocorticoid receptor binding + 0.6932 69.32%
Aromatase binding + 0.5902 59.02%
PPAR gamma + 0.5429 54.29%
Honey bee toxicity - 0.7455 74.55%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9878 98.78%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.95% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.64% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.56% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.37% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.28% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.52% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.98% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.44% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.73% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.45% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.26% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 83.78% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.95% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.92% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.50% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.46% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.34% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.84% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.34% 96.61%

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 73315222
LOTUS LTS0165948
wikiData Q105120141