[5-acetyloxy-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromen-6-yl] acetate

Details

• Internal ID: ae8acb06-4770-48ea-95b6-2230fe8e3767
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [5-acetyloxy-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromen-6-yl] acetate
• InChI: InChI=1S/C30H40O5/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-19-30(7)20-18-26-27(35-30)16-17-28(33-24(5)31)29(26)34-25(6)32/h11,13,15-18,20H,8-10,12,14,19H2,1-7H3/b22-13+,23-15+
• InChI Key: RAYIDJIDGBPJDH-JWIKZEKMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₅
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.28757437 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 7.90
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	-	0.6085	60.85%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7937	79.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8603	86.03%
OATP1B3 inhibitior	-	0.2736	27.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9913	99.13%
P-glycoprotein inhibitior	+	0.9594	95.94%
P-glycoprotein substrate	-	0.7110	71.10%
CYP3A4 substrate	+	0.6224	62.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8032	80.32%
CYP3A4 inhibition	-	0.6664	66.64%
CYP2C9 inhibition	-	0.7304	73.04%
CYP2C19 inhibition	+	0.6398	63.98%
CYP2D6 inhibition	-	0.9037	90.37%
CYP1A2 inhibition	+	0.6447	64.47%
CYP2C8 inhibition	+	0.4933	49.33%
CYP inhibitory promiscuity	-	0.6296	62.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7121	71.21%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9130	91.30%
Skin irritation	-	0.7069	70.69%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7926	79.26%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7828	78.28%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4750	47.50%
Acute Oral Toxicity (c)	IV	0.5623	56.23%
Estrogen receptor binding	+	0.7377	73.77%
Androgen receptor binding	+	0.5847	58.47%
Thyroid receptor binding	+	0.5449	54.49%
Glucocorticoid receptor binding	+	0.7857	78.57%
Aromatase binding	+	0.5627	56.27%
PPAR gamma	+	0.7662	76.62%
Honey bee toxicity	-	0.7513	75.13%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.04%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.85%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.58%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.82%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.99%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.16%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.72%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.61%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.96%	92.08%
CHEMBL1255126	O15151	Protein Mdm4	83.42%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.26%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.80%	90.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.97%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14487960
• LOTUS: LTS0222671
• wikiData: Q105232959