5'-Hydroxy-2,2,2',6'-tetramethylspiro[1,3-dioxolane-4,13'-tetracyclo[10.3.1.01,10.02,7]hexadecane]-6'-carboxylic acid

Details

Top
Internal ID 2b27c82f-a252-414d-bb2c-24b1b8f83ffc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids
IUPAC Name 5'-hydroxy-2,2,2',6'-tetramethylspiro[1,3-dioxolane-4,13'-tetracyclo[10.3.1.01,10.02,7]hexadecane]-6'-carboxylic acid
SMILES (Canonical) CC1(OCC2(O1)CCC34CC2CC3CCC5C4(CCC(C5(C)C(=O)O)O)C)C
SMILES (Isomeric) CC1(OCC2(O1)CCC34CC2CC3CCC5C4(CCC(C5(C)C(=O)O)O)C)C
InChI InChI=1S/C23H36O5/c1-19(2)27-13-23(28-19)10-9-22-12-15(23)11-14(22)5-6-16-20(22,3)8-7-17(24)21(16,4)18(25)26/h14-17,24H,5-13H2,1-4H3,(H,25,26)
InChI Key YTGZFJAGNWIUMT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H36O5
Molecular Weight 392.50 g/mol
Exact Mass 392.25627424 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5'-Hydroxy-2,2,2',6'-tetramethylspiro[1,3-dioxolane-4,13'-tetracyclo[10.3.1.01,10.02,7]hexadecane]-6'-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9412 94.12%
Caco-2 + 0.5932 59.32%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7183 71.83%
OATP2B1 inhibitior - 0.8639 86.39%
OATP1B1 inhibitior + 0.8558 85.58%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5065 50.65%
P-glycoprotein inhibitior - 0.7394 73.94%
P-glycoprotein substrate - 0.5888 58.88%
CYP3A4 substrate + 0.6898 68.98%
CYP2C9 substrate - 0.8128 81.28%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition - 0.8686 86.86%
CYP2C9 inhibition - 0.8132 81.32%
CYP2C19 inhibition - 0.8813 88.13%
CYP2D6 inhibition - 0.9596 95.96%
CYP1A2 inhibition - 0.8815 88.15%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9643 96.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5701 57.01%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8831 88.31%
Skin irritation - 0.6015 60.15%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6012 60.12%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7080 70.80%
skin sensitisation - 0.8945 89.45%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6002 60.02%
Acute Oral Toxicity (c) III 0.5308 53.08%
Estrogen receptor binding + 0.8816 88.16%
Androgen receptor binding + 0.6163 61.63%
Thyroid receptor binding + 0.6654 66.54%
Glucocorticoid receptor binding + 0.7410 74.10%
Aromatase binding + 0.7848 78.48%
PPAR gamma + 0.6996 69.96%
Honey bee toxicity - 0.8619 86.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5576 55.76%
Fish aquatic toxicity + 0.9532 95.32%

Targets

Top

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 96.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 92.58% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.51% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 85.89% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.67% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.10% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.22% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.82% 95.71%
CHEMBL2514 O95665 Neurotensin receptor 2 82.71% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.45% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.15% 94.62%

Plants that contains it

Top
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.
Citrus lucida

Cross-Links

Top
PubChem 162814124
LOTUS LTS0245752
wikiData Q104980807