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15-[4-(3,3-Dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-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 1d37d425-c765-4c96-8593-4736257f0f9a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one
SMILES (Canonical) CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C35C(O5)CC6C4(CCC(=O)C6(C)C)C)C)C
SMILES (Isomeric) CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C35C(O5)CC6C4(CCC(=O)C6(C)C)C)C)C
InChI InChI=1S/C30H48O4/c1-17(15-19(31)24-26(4,5)34-24)18-9-14-29(8)28(18,7)13-10-20-27(6)12-11-22(32)25(2,3)21(27)16-23-30(20,29)33-23/h17-21,23-24,31H,9-16H2,1-8H3
InChI Key CTMMURJXADRKDF-UHFFFAOYSA-N
Popularity 0 references 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) 62.40 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.94
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-[4-(3,3-Dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9853 98.53%
Caco-2 - 0.6255 62.55%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5807 58.07%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8440 84.40%
OATP1B3 inhibitior + 0.9509 95.09%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5849 58.49%
P-glycoprotein inhibitior - 0.5080 50.80%
P-glycoprotein substrate - 0.5889 58.89%
CYP3A4 substrate + 0.6832 68.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7611 76.11%
CYP3A4 inhibition - 0.8199 81.99%
CYP2C9 inhibition - 0.8157 81.57%
CYP2C19 inhibition - 0.8708 87.08%
CYP2D6 inhibition - 0.9574 95.74%
CYP1A2 inhibition - 0.7766 77.66%
CYP2C8 inhibition + 0.5083 50.83%
CYP inhibitory promiscuity - 0.9726 97.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6549 65.49%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9361 93.61%
Skin irritation - 0.5286 52.86%
Skin corrosion - 0.9043 90.43%
Ames mutagenesis - 0.6028 60.28%
Human Ether-a-go-go-Related Gene inhibition - 0.5751 57.51%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.7490 74.90%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.6498 64.98%
Acute Oral Toxicity (c) III 0.4696 46.96%
Estrogen receptor binding + 0.6981 69.81%
Androgen receptor binding + 0.7502 75.02%
Thyroid receptor binding + 0.6424 64.24%
Glucocorticoid receptor binding + 0.7263 72.63%
Aromatase binding + 0.7184 71.84%
PPAR gamma + 0.6295 62.95%
Honey bee toxicity - 0.8066 80.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9122 91.22%

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 98.05% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.88% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.07% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.65% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.36% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.24% 89.34%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.69% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.67% 90.71%
CHEMBL2581 P07339 Cathepsin D 85.52% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.20% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.03% 92.88%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.50% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.14% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.49% 96.61%
CHEMBL259 P32245 Melanocortin receptor 4 83.10% 95.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.62% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.49% 95.56%
CHEMBL238 Q01959 Dopamine transporter 82.20% 95.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.12% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.68% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.51% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.44% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.25% 97.50%

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.
Dysoxylum variabile

Cross-Links

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PubChem 73807383
LOTUS LTS0255216
wikiData Q104969905