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6-(3,9-Dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal

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 00f7724c-8ab8-46f9-af19-0901fd19181d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-(3,9-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal
SMILES (Canonical) CC(CCC=C(C)C=O)C1CCC2(C1(CCC3(C2CCC4C3(CCC(C4(C)C)O)C)O)C)C
SMILES (Isomeric) CC(CCC=C(C)C=O)C1CCC2(C1(CCC3(C2CCC4C3(CCC(C4(C)C)O)C)O)C)C
InChI InChI=1S/C30H50O3/c1-20(19-31)9-8-10-21(2)22-13-15-28(6)24-12-11-23-26(3,4)25(32)14-16-29(23,7)30(24,33)18-17-27(22,28)5/h9,19,21-25,32-33H,8,10-18H2,1-7H3
InChI Key KICRJBQYQISQJK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.71
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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

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 - 0.5534 55.34%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7835 78.35%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.9032 90.32%
OATP1B3 inhibitior + 0.9529 95.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.9560 95.60%
P-glycoprotein inhibitior - 0.5299 52.99%
P-glycoprotein substrate - 0.6637 66.37%
CYP3A4 substrate + 0.6428 64.28%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate - 0.8550 85.50%
CYP3A4 inhibition - 0.7583 75.83%
CYP2C9 inhibition - 0.9012 90.12%
CYP2C19 inhibition - 0.9083 90.83%
CYP2D6 inhibition - 0.9596 95.96%
CYP1A2 inhibition - 0.9517 95.17%
CYP2C8 inhibition - 0.8367 83.67%
CYP inhibitory promiscuity - 0.6715 67.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6013 60.13%
Eye corrosion - 0.9961 99.61%
Eye irritation - 0.9621 96.21%
Skin irritation + 0.6350 63.50%
Skin corrosion - 0.9660 96.60%
Ames mutagenesis - 0.6928 69.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7994 79.94%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.5921 59.21%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7825 78.25%
Acute Oral Toxicity (c) III 0.5461 54.61%
Estrogen receptor binding + 0.7902 79.02%
Androgen receptor binding + 0.7193 71.93%
Thyroid receptor binding + 0.6729 67.29%
Glucocorticoid receptor binding + 0.7500 75.00%
Aromatase binding + 0.7901 79.01%
PPAR gamma + 0.6375 63.75%
Honey bee toxicity - 0.6899 68.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9927 99.27%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.39% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.40% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.39% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.35% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.27% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.17% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.83% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.96% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 86.74% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.17% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.08% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.89% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.80% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.75% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 84.58% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.16% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.85% 90.08%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.80% 95.58%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.24% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.10% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 82.81% 91.19%
CHEMBL325 Q13547 Histone deacetylase 1 82.16% 95.92%
CHEMBL3837 P07711 Cathepsin L 81.83% 96.61%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.97% 96.03%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.60% 98.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.04% 97.50%

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 163034691
LOTUS LTS0224815
wikiData Q105141445