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(1S,4S,5R,8R,9R,10S,13R,14R,17S,18S,19S)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13-tetramethyl-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-22-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 daa6547f-238e-43d6-ab49-0479cc406beb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,4S,5R,8R,9R,10S,13R,14R,17S,18S,19S)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13-tetramethyl-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-22-one
SMILES (Canonical) CC(C)C1CCC23C1C4(CCC5C6(CCC(C(C6CCC5(C4(CC2)C)C)(C)CO)O)C)OC3=O
SMILES (Isomeric) CC(C)[C@@H]1CC[C@@]23[C@H]1[C@]4(CC[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(CC2)C)C)(C)CO)O)C)OC3=O
InChI InChI=1S/C30H48O4/c1-18(2)19-7-13-29-16-15-28(6)27(5)12-8-20-25(3,11-10-22(32)26(20,4)17-31)21(27)9-14-30(28,23(19)29)34-24(29)33/h18-23,31-32H,7-17H2,1-6H3/t19-,20+,21+,22-,23-,25-,26-,27+,28-,29-,30-/m0/s1
InChI Key GPKVULCNKOVDOP-SKXYJNQKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O4
Molecular Weight 472.70 g/mol
Exact Mass 472.35526001 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4S,5R,8R,9R,10S,13R,14R,17S,18S,19S)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13-tetramethyl-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-22-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9529 95.29%
Caco-2 - 0.5692 56.92%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6632 66.32%
OATP2B1 inhibitior - 0.7090 70.90%
OATP1B1 inhibitior + 0.9046 90.46%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6859 68.59%
BSEP inhibitior + 0.8222 82.22%
P-glycoprotein inhibitior - 0.7361 73.61%
P-glycoprotein substrate - 0.6512 65.12%
CYP3A4 substrate + 0.6965 69.65%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.7798 77.98%
CYP3A4 inhibition - 0.7504 75.04%
CYP2C9 inhibition - 0.7541 75.41%
CYP2C19 inhibition - 0.8648 86.48%
CYP2D6 inhibition - 0.9569 95.69%
CYP1A2 inhibition - 0.8803 88.03%
CYP2C8 inhibition - 0.7287 72.87%
CYP inhibitory promiscuity - 0.9134 91.34%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6793 67.93%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9309 93.09%
Skin irritation - 0.6094 60.94%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.7024 70.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4252 42.52%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5436 54.36%
skin sensitisation - 0.9005 90.05%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5501 55.01%
Acute Oral Toxicity (c) III 0.4856 48.56%
Estrogen receptor binding + 0.6733 67.33%
Androgen receptor binding + 0.7935 79.35%
Thyroid receptor binding + 0.5660 56.60%
Glucocorticoid receptor binding + 0.8046 80.46%
Aromatase binding + 0.7341 73.41%
PPAR gamma + 0.5825 58.25%
Honey bee toxicity - 0.7987 79.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9509 95.09%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.45% 96.38%
CHEMBL2581 P07339 Cathepsin D 90.97% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.24% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.18% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.40% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.30% 82.69%
CHEMBL1871 P10275 Androgen Receptor 87.47% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 87.46% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.14% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.39% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.23% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.87% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.62% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.57% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 83.48% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.38% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.74% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.02% 90.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.76% 95.71%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.71% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.26% 97.14%

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.
Caltha palustris

Cross-Links

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PubChem 162982498
LOTUS LTS0159981
wikiData Q105014943