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2,6,6,10-Tetramethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.01,14.02,11.05,10]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 51d2977a-083a-43c4-b62d-df779ac186d9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2,6,6,10-tetramethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.01,14.02,11.05,10]octadecan-7-one
SMILES (Canonical) CC(CC(C(C(C)(C)O)O)O)C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(=O)C5(C)C)C)OC6C(C(C(C(O6)CO)O)O)O)C
SMILES (Isomeric) CC(CC(C(C(C)(C)O)O)O)C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(=O)C5(C)C)C)OC6C(C(C(C(O6)CO)O)O)O)C
InChI InChI=1S/C36H60O10/c1-18(14-20(38)29(43)32(4,5)44)19-8-13-36-17-35(19,36)12-9-22-33(6)11-10-24(39)31(2,3)23(33)15-25(34(22,36)7)46-30-28(42)27(41)26(40)21(16-37)45-30/h18-23,25-30,37-38,40-44H,8-17H2,1-7H3
InChI Key MHMLZKBLIXNKLW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O10
Molecular Weight 652.90 g/mol
Exact Mass 652.41864811 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,6,6,10-Tetramethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.01,14.02,11.05,10]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 + 0.7501 75.01%
Caco-2 - 0.8420 84.20%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7196 71.96%
OATP2B1 inhibitior - 0.5785 57.85%
OATP1B1 inhibitior + 0.8110 81.10%
OATP1B3 inhibitior + 0.9083 90.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7542 75.42%
BSEP inhibitior - 0.7056 70.56%
P-glycoprotein inhibitior + 0.6812 68.12%
P-glycoprotein substrate - 0.5292 52.92%
CYP3A4 substrate + 0.7141 71.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8358 83.58%
CYP2C9 inhibition - 0.6864 68.64%
CYP2C19 inhibition - 0.8410 84.10%
CYP2D6 inhibition - 0.9527 95.27%
CYP1A2 inhibition - 0.8117 81.17%
CYP2C8 inhibition + 0.5349 53.49%
CYP inhibitory promiscuity - 0.9532 95.32%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7500 75.00%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9239 92.39%
Skin irritation - 0.6526 65.26%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6651 66.51%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6647 66.47%
skin sensitisation - 0.9082 90.82%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7370 73.70%
Acute Oral Toxicity (c) I 0.3723 37.23%
Estrogen receptor binding + 0.6216 62.16%
Androgen receptor binding + 0.7531 75.31%
Thyroid receptor binding - 0.5426 54.26%
Glucocorticoid receptor binding + 0.6129 61.29%
Aromatase binding + 0.6549 65.49%
PPAR gamma + 0.6444 64.44%
Honey bee toxicity - 0.6695 66.95%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8992 89.92%

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 99.36% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.69% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.34% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.20% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.85% 96.09%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 89.43% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 88.10% 92.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.77% 100.00%
CHEMBL3837 P07711 Cathepsin L 86.39% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.42% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.33% 96.47%
CHEMBL237 P41145 Kappa opioid receptor 85.14% 98.10%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.91% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.84% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.62% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.52% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.49% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.81% 100.00%
CHEMBL5028 O14672 ADAM10 82.74% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.32% 89.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.28% 95.93%
CHEMBL299 P17252 Protein kinase C alpha 81.94% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.91% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.23% 91.24%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 81.04% 92.86%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.80% 90.08%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.25% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.16% 97.79%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.12% 92.88%

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 cumingianum

Cross-Links

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PubChem 3784498
LOTUS LTS0010877
wikiData Q105163871