3-Deoxy-3-oxo-20(S)-protopanaxatriol

Details

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Internal ID 9c04ce5a-f0bb-4642-b2d0-69948fdce388
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(=O)C4(C)C)C)O)C)O)C)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(=O)C4(C)C)C)O)C)O)C)O)C
InChI InChI=1S/C30H50O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-22,24-25,31-32,34H,9,11-17H2,1-8H3
InChI Key HTEXXWLQXAMHIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O4
Molecular Weight 474.70 g/mol
Exact Mass 474.37091007 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.68
H-Bond Acceptor 4
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 3-Deoxy-3-oxo-20(S)-protopanaxatriol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 - 0.6370 63.70%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7846 78.46%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8295 82.95%
OATP1B3 inhibitior + 0.9050 90.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9094 90.94%
P-glycoprotein inhibitior - 0.5577 55.77%
P-glycoprotein substrate - 0.6685 66.85%
CYP3A4 substrate + 0.6670 66.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8029 80.29%
CYP3A4 inhibition - 0.7473 74.73%
CYP2C9 inhibition - 0.9184 91.84%
CYP2C19 inhibition - 0.9369 93.69%
CYP2D6 inhibition - 0.9588 95.88%
CYP1A2 inhibition - 0.9474 94.74%
CYP2C8 inhibition - 0.5735 57.35%
CYP inhibitory promiscuity - 0.7534 75.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6703 67.03%
Eye corrosion - 0.9961 99.61%
Eye irritation - 0.9341 93.41%
Skin irritation + 0.6738 67.38%
Skin corrosion - 0.9649 96.49%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4801 48.01%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6234 62.34%
skin sensitisation - 0.5607 56.07%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.5666 56.66%
Acute Oral Toxicity (c) III 0.5872 58.72%
Estrogen receptor binding + 0.8026 80.26%
Androgen receptor binding + 0.7245 72.45%
Thyroid receptor binding + 0.5941 59.41%
Glucocorticoid receptor binding + 0.7440 74.40%
Aromatase binding + 0.7696 76.96%
PPAR gamma + 0.6370 63.70%
Honey bee toxicity - 0.6920 69.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9940 99.40%

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 98.45% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 96.69% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.46% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.84% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.09% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.70% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.08% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.71% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.34% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.49% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.35% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.94% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.76% 85.30%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.33% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.89% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.87% 95.89%

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.
Panax ginseng

Cross-Links

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PubChem 76385988
LOTUS LTS0202281
wikiData Q105033417