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(1S,4R,5R,8R,10S,13R,14R,17R,18S,19S,20R,22S)-22-methoxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-10-ol

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 4a0558bb-2022-4383-856e-2775840fbb35
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,4R,5R,8R,10S,13R,14R,17R,18S,19S,20R,22S)-22-methoxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-10-ol
SMILES (Canonical) CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC26CCC1(OC6OC)C)C)C)(C)C)O)C
SMILES (Isomeric) C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]26CC[C@]1(O[C@@H]6OC)C)C)C)(C)C)O)C
InChI InChI=1S/C31H52O3/c1-19-24-20-9-10-22-27(4)13-12-23(32)26(2,3)21(27)11-14-29(22,6)28(20,5)15-17-31(24)18-16-30(19,7)34-25(31)33-8/h19-25,32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,27-,28+,29+,30+,31-/m0/s1
InChI Key KODHIHGBCAPDKG-WTAJLJKGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H52O3
Molecular Weight 472.70 g/mol
Exact Mass 472.39164552 g/mol
Topological Polar Surface Area (TPSA) 38.70 Ų
XlogP 7.90
Atomic LogP (AlogP) 7.21
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 (1S,4R,5R,8R,10S,13R,14R,17R,18S,19S,20R,22S)-22-methoxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-10-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9757 97.57%
Caco-2 - 0.5763 57.63%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7150 71.50%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.9005 90.05%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5480 54.80%
P-glycoprotein inhibitior - 0.6295 62.95%
P-glycoprotein substrate - 0.7992 79.92%
CYP3A4 substrate + 0.7147 71.47%
CYP2C9 substrate - 0.8097 80.97%
CYP2D6 substrate - 0.7635 76.35%
CYP3A4 inhibition - 0.8402 84.02%
CYP2C9 inhibition - 0.7340 73.40%
CYP2C19 inhibition - 0.8258 82.58%
CYP2D6 inhibition - 0.9551 95.51%
CYP1A2 inhibition - 0.8489 84.89%
CYP2C8 inhibition + 0.4617 46.17%
CYP inhibitory promiscuity - 0.9756 97.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7151 71.51%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.8756 87.56%
Skin irritation - 0.6163 61.63%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4643 46.43%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.7637 76.37%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8121 81.21%
Acute Oral Toxicity (c) III 0.5984 59.84%
Estrogen receptor binding + 0.7767 77.67%
Androgen receptor binding + 0.7513 75.13%
Thyroid receptor binding + 0.6222 62.22%
Glucocorticoid receptor binding + 0.7868 78.68%
Aromatase binding + 0.7745 77.45%
PPAR gamma + 0.5682 56.82%
Honey bee toxicity - 0.6535 65.35%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8508 85.08%

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
CHEMBL204 P00734 Thrombin 95.93% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.27% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.16% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.17% 94.45%
CHEMBL233 P35372 Mu opioid receptor 89.14% 97.93%
CHEMBL4302 P08183 P-glycoprotein 1 88.92% 92.98%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.27% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.12% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.83% 97.09%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.07% 98.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.79% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.64% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.82% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.77% 90.17%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.96% 97.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.70% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.56% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 82.38% 94.75%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.99% 89.05%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.99% 97.53%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.83% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.62% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.44% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.48% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.23% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.20% 92.62%

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 162911130
LOTUS LTS0170941
wikiData Q105143757