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4,4,8,10,14-Pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol

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 170b5aa7-c925-4787-9396-3ee876c893a4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol
SMILES (Canonical) CC(CCC=C(C)C)C1(CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O
SMILES (Isomeric) CC(CCC=C(C)C)C1(CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O
InChI InChI=1S/C30H52O3/c1-19(2)10-9-11-20(3)30(33)17-16-29(8)25(30)21(31)18-23-27(6)14-13-24(32)26(4,5)22(27)12-15-28(23,29)7/h10,20-25,31-33H,9,11-18H2,1-8H3
InChI Key STXUFCCSCNTKED-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O3
Molecular Weight 460.70 g/mol
Exact Mass 460.39164552 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.50
H-Bond Acceptor 3
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 4,4,8,10,14-Pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 - 0.6154 61.54%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4600 46.00%
OATP2B1 inhibitior - 0.5797 57.97%
OATP1B1 inhibitior + 0.8612 86.12%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8502 85.02%
P-glycoprotein inhibitior - 0.5616 56.16%
P-glycoprotein substrate - 0.7184 71.84%
CYP3A4 substrate + 0.6713 67.13%
CYP2C9 substrate - 0.5811 58.11%
CYP2D6 substrate - 0.7340 73.40%
CYP3A4 inhibition - 0.8253 82.53%
CYP2C9 inhibition - 0.8357 83.57%
CYP2C19 inhibition - 0.8110 81.10%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.9053 90.53%
CYP2C8 inhibition - 0.8077 80.77%
CYP inhibitory promiscuity - 0.5787 57.87%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5968 59.68%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9244 92.44%
Skin irritation + 0.5429 54.29%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.7615 76.15%
Human Ether-a-go-go-Related Gene inhibition - 0.3724 37.24%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.7082 70.82%
skin sensitisation - 0.6120 61.20%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7683 76.83%
Acute Oral Toxicity (c) I 0.8149 81.49%
Estrogen receptor binding + 0.7561 75.61%
Androgen receptor binding + 0.6658 66.58%
Thyroid receptor binding + 0.6479 64.79%
Glucocorticoid receptor binding + 0.7428 74.28%
Aromatase binding + 0.7696 76.96%
PPAR gamma + 0.6201 62.01%
Honey bee toxicity - 0.7285 72.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9857 98.57%

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
CHEMBL1914 P06276 Butyrylcholinesterase 98.11% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.89% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.16% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.78% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.32% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 92.84% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.38% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.27% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.85% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.98% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.51% 90.17%
CHEMBL3837 P07711 Cathepsin L 89.06% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.18% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.11% 92.86%
CHEMBL2581 P07339 Cathepsin D 84.91% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.27% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.63% 85.30%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.23% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.13% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.77% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.66% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 80.93% 97.79%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.47% 91.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.37% 93.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.35% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.14% 93.56%
CHEMBL5331 Q12866 Proto-oncogene tyrosine-protein kinase MER 80.12% 91.67%

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.
Betula pendula

Cross-Links

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PubChem 162858890
LOTUS LTS0185325
wikiData Q105260663