(19-Hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl) acetate

Details

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Internal ID 9469fa3f-08a3-4022-a882-7f9e971b87a3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl) acetate
SMILES (Canonical) CC(=O)OC1CCC2(C3CCC4C(CCC5C4(CCC(C5(C)C)O)C)(CC3=CCC2C1(C)C)C)C
SMILES (Isomeric) CC(=O)OC1CCC2(C3CCC4C(CCC5C4(CCC(C5(C)C)O)C)(CC3=CCC2C1(C)C)C)C
InChI InChI=1S/C32H52O3/c1-20(33)35-27-15-18-31(7)22-10-12-25-30(6,19-21(22)9-11-23(31)29(27,4)5)16-13-24-28(2,3)26(34)14-17-32(24,25)8/h9,22-27,34H,10-19H2,1-8H3
InChI Key BCRIHVCDVNFYHV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O3
Molecular Weight 484.80 g/mol
Exact Mass 484.39164552 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.71
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (19-Hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 - 0.5781 57.81%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8612 86.12%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.9592 95.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8591 85.91%
P-glycoprotein inhibitior - 0.4481 44.81%
P-glycoprotein substrate - 0.7989 79.89%
CYP3A4 substrate + 0.6852 68.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.8706 87.06%
CYP2C9 inhibition - 0.6473 64.73%
CYP2C19 inhibition - 0.6248 62.48%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.8179 81.79%
CYP2C8 inhibition - 0.6197 61.97%
CYP inhibitory promiscuity - 0.9119 91.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9843 98.43%
Carcinogenicity (trinary) Non-required 0.5744 57.44%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9282 92.82%
Skin irritation + 0.5866 58.66%
Skin corrosion - 0.9631 96.31%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7995 79.95%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6959 69.59%
skin sensitisation - 0.5470 54.70%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6920 69.20%
Acute Oral Toxicity (c) III 0.7850 78.50%
Estrogen receptor binding + 0.7834 78.34%
Androgen receptor binding + 0.6305 63.05%
Thyroid receptor binding + 0.5749 57.49%
Glucocorticoid receptor binding + 0.7649 76.49%
Aromatase binding + 0.6027 60.27%
PPAR gamma + 0.6334 63.34%
Honey bee toxicity - 0.6723 67.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.9963 99.63%

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 97.87% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.66% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 90.30% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.11% 91.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.89% 85.30%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.30% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.36% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.68% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 84.24% 94.75%
CHEMBL2581 P07339 Cathepsin D 83.79% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 82.77% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.41% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.48% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.45% 100.00%
CHEMBL5028 O14672 ADAM10 80.28% 97.50%

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.
Huperzia lucidula
Huperzia serrata

Cross-Links

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PubChem 5321267
LOTUS LTS0032105
wikiData Q104923595