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Oleanderol

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 770e9fcd-6fd3-4716-8ef3-28df0e87938c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a-bis(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
SMILES (Canonical) CC(=C)C1CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)CO)C)(C)C)O)C)CO
SMILES (Isomeric) CC(=C)[C@@H]1CC[C@]2([C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)CO)C)(C)C)O)C)CO
InChI InChI=1S/C30H48O3/c1-19(2)20-9-14-29(17-31)15-16-30(18-32)21(25(20)29)7-8-23-27(5)12-11-24(33)26(3,4)22(27)10-13-28(23,30)6/h7,20,22-25,31-33H,1,8-18H2,2-6H3/t20-,22-,23+,24-,25+,27-,28+,29+,30-/m0/s1
InChI Key MGVRARFPKYMFHG-ZFTKPFTMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.89
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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114906-01-3
SCHEMBL4668413
DTXSID90921538
Lupa-12,20(29)-diene-3,27,28-triol

2D Structure

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2D Structure of Oleanderol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 - 0.5443 54.43%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5994 59.94%
OATP2B1 inhibitior - 0.7214 72.14%
OATP1B1 inhibitior + 0.9149 91.49%
OATP1B3 inhibitior + 0.9532 95.32%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5884 58.84%
BSEP inhibitior + 0.7345 73.45%
P-glycoprotein inhibitior - 0.8638 86.38%
P-glycoprotein substrate - 0.6276 62.76%
CYP3A4 substrate + 0.6613 66.13%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.8722 87.22%
CYP2C9 inhibition - 0.9094 90.94%
CYP2C19 inhibition - 0.9050 90.50%
CYP2D6 inhibition - 0.9186 91.86%
CYP1A2 inhibition - 0.9416 94.16%
CYP2C8 inhibition + 0.5239 52.39%
CYP inhibitory promiscuity - 0.7782 77.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6563 65.63%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9295 92.95%
Skin irritation - 0.6219 62.19%
Skin corrosion - 0.9554 95.54%
Ames mutagenesis - 0.7323 73.23%
Human Ether-a-go-go-Related Gene inhibition + 0.6651 66.51%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.7378 73.78%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6227 62.27%
Acute Oral Toxicity (c) III 0.7148 71.48%
Estrogen receptor binding + 0.7969 79.69%
Androgen receptor binding + 0.7243 72.43%
Thyroid receptor binding + 0.5898 58.98%
Glucocorticoid receptor binding + 0.8244 82.44%
Aromatase binding + 0.6806 68.06%
PPAR gamma + 0.5259 52.59%
Honey bee toxicity - 0.8226 82.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9868 98.68%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.74% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.64% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.61% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.44% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 85.27% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.33% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 84.32% 99.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.78% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.52% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.66% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.49% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.47% 94.45%

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.
Nerium oleander

Cross-Links

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PubChem 189260
NPASS NPC282764
LOTUS LTS0147397
wikiData Q82894447