12'-Apocapsorbinal

Details

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Internal ID f64ea90d-3d4c-4b13-bd7b-e147b6827741
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (2E,4E,6E,8E,10E,12E)-14-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,7,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenal
SMILES (Canonical) CC(=CC=CC=C(C)C=O)C=CC=C(C)C=CC(=O)C1(CC(CC1(C)C)O)C
SMILES (Isomeric) C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/C(=O)[C@@]1(C[C@H](CC1(C)C)O)C
InChI InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1
InChI Key MWEPRWWNHJVNMU-KNWYRSANSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O3
Molecular Weight 382.50 g/mol
Exact Mass 382.25079494 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.45
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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Apo-12'-capsorubinal
Q63409788

2D Structure

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2D Structure of 12'-Apocapsorbinal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 + 0.6141 61.41%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7570 75.70%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.9226 92.26%
OATP1B3 inhibitior + 0.9558 95.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9882 98.82%
P-glycoprotein inhibitior - 0.5809 58.09%
P-glycoprotein substrate - 0.7515 75.15%
CYP3A4 substrate + 0.6140 61.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.8385 83.85%
CYP2C9 inhibition - 0.8816 88.16%
CYP2C19 inhibition - 0.9031 90.31%
CYP2D6 inhibition - 0.9444 94.44%
CYP1A2 inhibition - 0.9225 92.25%
CYP2C8 inhibition - 0.9273 92.73%
CYP inhibitory promiscuity - 0.9456 94.56%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8044 80.44%
Carcinogenicity (trinary) Non-required 0.5582 55.82%
Eye corrosion - 0.9587 95.87%
Eye irritation - 0.9654 96.54%
Skin irritation + 0.6219 62.19%
Skin corrosion - 0.9184 91.84%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9382 93.82%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5834 58.34%
skin sensitisation + 0.7475 74.75%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.6448 64.48%
Acute Oral Toxicity (c) III 0.5495 54.95%
Estrogen receptor binding + 0.7888 78.88%
Androgen receptor binding - 0.5309 53.09%
Thyroid receptor binding + 0.7346 73.46%
Glucocorticoid receptor binding + 0.5562 55.62%
Aromatase binding + 0.7087 70.87%
PPAR gamma + 0.6605 66.05%
Honey bee toxicity - 0.8182 81.82%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9640 96.40%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.28% 91.11%
CHEMBL1870 P28702 Retinoid X receptor beta 81.88% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.11% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.08% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.74% 95.71%
CHEMBL2581 P07339 Cathepsin D 80.61% 98.95%

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.
Capsicum annuum

Cross-Links

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PubChem 10215903
LOTUS LTS0217572
wikiData Q63409788