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2-Hydroxy-15-(6-hydroxy-6-methyl-4-oxoheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.7.0.03,8.012,16]octadec-1(18)-en-14-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 e9a956ba-ccee-411d-a409-0426523f8883
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-hydroxy-15-(6-hydroxy-6-methyl-4-oxoheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.7.0.03,8.012,16]octadec-1(18)-en-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56O9/c1-18(14-19(36)15-32(2,3)42)27-24(37)16-35(7)23-10-9-22-20(28(39)21(23)12-13-34(27,35)6)8-11-26(33(22,4)5)44-31-30(41)29(40)25(38)17-43-31/h12,18,20,22-23,25-31,38-42H,8-11,13-17H2,1-7H3
InChI Key YZRWKHBNYNUWGO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O9
Molecular Weight 620.80 g/mol
Exact Mass 620.39243336 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Hydroxy-15-(6-hydroxy-6-methyl-4-oxoheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.7.0.03,8.012,16]octadec-1(18)-en-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9059 90.59%
Caco-2 - 0.8350 83.50%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8512 85.12%
OATP2B1 inhibitior - 0.5789 57.89%
OATP1B1 inhibitior + 0.8408 84.08%
OATP1B3 inhibitior + 0.8848 88.48%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6850 68.50%
BSEP inhibitior - 0.6142 61.42%
P-glycoprotein inhibitior + 0.7131 71.31%
P-glycoprotein substrate + 0.5829 58.29%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition - 0.8550 85.50%
CYP2C9 inhibition - 0.6675 66.75%
CYP2C19 inhibition - 0.8665 86.65%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8160 81.60%
CYP2C8 inhibition + 0.5666 56.66%
CYP inhibitory promiscuity - 0.9336 93.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6981 69.81%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9353 93.53%
Skin irritation + 0.5172 51.72%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7348 73.48%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5745 57.45%
skin sensitisation - 0.8966 89.66%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7288 72.88%
Acute Oral Toxicity (c) III 0.5544 55.44%
Estrogen receptor binding + 0.7329 73.29%
Androgen receptor binding + 0.7281 72.81%
Thyroid receptor binding - 0.5578 55.78%
Glucocorticoid receptor binding + 0.6376 63.76%
Aromatase binding + 0.6748 67.48%
PPAR gamma + 0.6382 63.82%
Honey bee toxicity - 0.6906 69.06%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9876 98.76%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.50% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.55% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.80% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.68% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.31% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.18% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.25% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.00% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.71% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.37% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.08% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.82% 91.07%
CHEMBL325 Q13547 Histone deacetylase 1 85.78% 95.92%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.28% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 85.16% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 82.74% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.58% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.57% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.41% 100.00%
CHEMBL5028 O14672 ADAM10 82.40% 97.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.12% 92.88%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.85% 97.28%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.73% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.58% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.54% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.52% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.31% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.27% 93.04%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.05% 96.47%

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.
Actaea podocarpa

Cross-Links

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PubChem 163038700
LOTUS LTS0269063
wikiData Q105369433