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(4R,5S,8S,9S,10S,13S,14R,17S)-17-[(Z,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,5,9,13,14-pentamethyl-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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 e0a1f54f-affe-4bd0-831d-b9cfcc75276f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name (4R,5S,8S,9S,10S,13S,14R,17S)-17-[(Z,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,5,9,13,14-pentamethyl-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O2/c1-20(19-31)9-8-10-21(2)23-13-16-30(7)26-14-15-27(4)22(3)24(32)11-12-25(27)28(26,5)17-18-29(23,30)6/h9,21-23,25-26,31H,8,10-19H2,1-7H3/b20-9-/t21-,22+,23+,25-,26+,27-,28+,29+,30-/m1/s1
InChI Key QSYDYBFVAWKGOI-BBFSIQRWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O2
Molecular Weight 442.70 g/mol
Exact Mass 442.381080833 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 8.60
Atomic LogP (AlogP) 7.60
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,5S,8S,9S,10S,13S,14R,17S)-17-[(Z,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,5,9,13,14-pentamethyl-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.4877 48.77%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6244 62.44%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8751 87.51%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6408 64.08%
BSEP inhibitior + 0.9594 95.94%
P-glycoprotein inhibitior - 0.4615 46.15%
P-glycoprotein substrate - 0.6305 63.05%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8045 80.45%
CYP3A4 inhibition - 0.7961 79.61%
CYP2C9 inhibition - 0.8608 86.08%
CYP2C19 inhibition - 0.7968 79.68%
CYP2D6 inhibition - 0.9268 92.68%
CYP1A2 inhibition - 0.7728 77.28%
CYP2C8 inhibition - 0.7994 79.94%
CYP inhibitory promiscuity - 0.7446 74.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5763 57.63%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9453 94.53%
Skin irritation + 0.5156 51.56%
Skin corrosion - 0.9756 97.56%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8055 80.55%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.7344 73.44%
skin sensitisation - 0.7157 71.57%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7210 72.10%
Acute Oral Toxicity (c) III 0.8793 87.93%
Estrogen receptor binding + 0.7880 78.80%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding + 0.6900 69.00%
Glucocorticoid receptor binding + 0.7871 78.71%
Aromatase binding + 0.6852 68.52%
PPAR gamma + 0.5851 58.51%
Honey bee toxicity - 0.7917 79.17%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9711 97.11%

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 97.21% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.17% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.76% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.65% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.98% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.88% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.45% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.18% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.89% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.86% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.45% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.33% 90.71%
CHEMBL325 Q13547 Histone deacetylase 1 85.40% 95.92%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.00% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.51% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.19% 96.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.61% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.07% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.09% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 80.73% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.61% 93.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.56% 88.56%
CHEMBL237 P41145 Kappa opioid receptor 80.22% 98.10%

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 21576271
LOTUS LTS0203044
wikiData Q105227510