1,12-Bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol

Details

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Internal ID e809bff9-a184-4137-9129-7e1120864f23
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol
SMILES (Canonical) CC(=CCCC=C(C)CCC(C1(CCC(O1)C(C)(C)O)C)O)CCC(C2(CCC(O2)C(C)(C)O)C)O
SMILES (Isomeric) CC(=CCCC=C(C)CCC(C1(CCC(O1)C(C)(C)O)C)O)CCC(C2(CCC(O2)C(C)(C)O)C)O
InChI InChI=1S/C30H54O6/c1-21(13-15-23(31)29(7)19-17-25(35-29)27(3,4)33)11-9-10-12-22(2)14-16-24(32)30(8)20-18-26(36-30)28(5,6)34/h11-12,23-26,31-34H,9-10,13-20H2,1-8H3
InChI Key PIXGUMZAPNRCDR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H54O6
Molecular Weight 510.70 g/mol
Exact Mass 510.39203944 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.36
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,12-Bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9619 96.19%
Caco-2 - 0.7535 75.35%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5160 51.60%
OATP2B1 inhibitior - 0.5713 57.13%
OATP1B1 inhibitior + 0.9169 91.69%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.5545 55.45%
P-glycoprotein inhibitior + 0.6341 63.41%
P-glycoprotein substrate - 0.7900 79.00%
CYP3A4 substrate + 0.6111 61.11%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.7439 74.39%
CYP3A4 inhibition - 0.8079 80.79%
CYP2C9 inhibition - 0.7715 77.15%
CYP2C19 inhibition - 0.7543 75.43%
CYP2D6 inhibition - 0.9160 91.60%
CYP1A2 inhibition - 0.7634 76.34%
CYP2C8 inhibition - 0.8862 88.62%
CYP inhibitory promiscuity - 0.7832 78.32%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8328 83.28%
Carcinogenicity (trinary) Non-required 0.5837 58.37%
Eye corrosion - 0.9720 97.20%
Eye irritation - 0.8943 89.43%
Skin irritation - 0.6077 60.77%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7002 70.02%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5351 53.51%
skin sensitisation - 0.5778 57.78%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6414 64.14%
Acute Oral Toxicity (c) III 0.6189 61.89%
Estrogen receptor binding + 0.6677 66.77%
Androgen receptor binding + 0.5273 52.73%
Thyroid receptor binding + 0.5480 54.80%
Glucocorticoid receptor binding + 0.6022 60.22%
Aromatase binding + 0.6454 64.54%
PPAR gamma + 0.5860 58.60%
Honey bee toxicity - 0.7000 70.00%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8709 87.09%

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 98.25% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.79% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.85% 96.61%
CHEMBL2581 P07339 Cathepsin D 88.65% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.82% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.46% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.32% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 86.16% 94.73%
CHEMBL233 P35372 Mu opioid receptor 85.01% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.80% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.59% 98.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.28% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.94% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.64% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.62% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.33% 96.77%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.28% 92.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.80% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.61% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.19% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.82% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.17% 96.90%

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.
Bergia capensis

Cross-Links

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PubChem 74319001
LOTUS LTS0244843
wikiData Q105209777