Boletinin I

Details

• Internal ID: ab49a617-74c1-4cc1-aa84-a7bc5f9de756
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (E)-3-methyl-4-oxo-4-[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy]but-2-enoic acid
• InChI: InChI=1S/C25H36O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,27,28)/b19-11+,20-10+,21-15+,22-14+,23-17+
• InChI Key: AOJDLUWCHJXNCH-SDWHTVMGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₅
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.25627424 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.89
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

• CHEMBL470870

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9700	97.00%
Caco-2	-	0.5327	53.27%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7732	77.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9150	91.50%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9674	96.74%
P-glycoprotein inhibitior	+	0.8500	85.00%
P-glycoprotein substrate	-	0.8831	88.31%
CYP3A4 substrate	+	0.5313	53.13%
CYP2C9 substrate	+	0.6121	61.21%
CYP2D6 substrate	-	0.9129	91.29%
CYP3A4 inhibition	-	0.8353	83.53%
CYP2C9 inhibition	-	0.8392	83.92%
CYP2C19 inhibition	-	0.9054	90.54%
CYP2D6 inhibition	-	0.8984	89.84%
CYP1A2 inhibition	-	0.8100	81.00%
CYP2C8 inhibition	-	0.8137	81.37%
CYP inhibitory promiscuity	-	0.9002	90.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6823	68.23%
Carcinogenicity (trinary)	Non-required	0.7025	70.25%
Eye corrosion	-	0.7925	79.25%
Eye irritation	-	0.9130	91.30%
Skin irritation	+	0.6391	63.91%
Skin corrosion	-	0.9885	98.85%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7030	70.30%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7102	71.02%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.9513	95.13%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.6480	64.80%
Acute Oral Toxicity (c)	III	0.7035	70.35%
Estrogen receptor binding	+	0.6000	60.00%
Androgen receptor binding	-	0.6999	69.99%
Thyroid receptor binding	+	0.5768	57.68%
Glucocorticoid receptor binding	+	0.7036	70.36%
Aromatase binding	+	0.6505	65.05%
PPAR gamma	+	0.7211	72.11%
Honey bee toxicity	-	0.8475	84.75%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9938	99.38%

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	91.95%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.13%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.15%	92.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.44%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.08%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.20%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.78%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11154271
• LOTUS: LTS0007461
• wikiData: Q77385282