8'-Apocapsorbinal

Details

• Internal ID: 581acbaa-4705-4afe-a3fc-bd2a9e04ef5e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2E,4E,6E,8E,10E,12E,14E,16E)-18-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenal
• SMILES (Canonical): CC(=CC=CC=C(C)C=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=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/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-28(33)30(7)21-27(32)20-29(30,5)6/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,30-/m0/s1
• InChI Key: VDGWCWMBBJYECQ-QNKNFTFASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₃
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.29774513 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.95
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• Apo-8'-capsorubinal
• Q63395373

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	-	0.6403	64.03%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7570	75.70%
OATP2B1 inhibitior	-	0.8578	85.78%
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	+	0.9938	99.38%
P-glycoprotein inhibitior	+	0.6816	68.16%
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	-	0.9265	92.65%
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	+	0.9336	93.36%
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	+	0.7792	77.92%
Androgen receptor binding	-	0.5309	53.09%
Thyroid receptor binding	+	0.7342	73.42%
Glucocorticoid receptor binding	+	0.6202	62.02%
Aromatase binding	+	0.5631	56.31%
PPAR gamma	+	0.6981	69.81%
Honey bee toxicity	-	0.8182	81.82%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9640	96.40%

Targets

Proven Targets:

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

• Capsicum annuum

Cross-Links

• PubChem: 101716228
• LOTUS: LTS0102795
• wikiData: Q63395373