[7-(3-acetyloxy-4-hydroxy-4-methylpentyl)-3-hydroxy-7-methyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran-6-yl] acetate

Details

• Internal ID: 873caab7-c600-49be-ae71-430b97825895
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [7-(3-acetyloxy-4-hydroxy-4-methylpentyl)-3-hydroxy-7-methyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran-6-yl] acetate
• InChI: InChI=1S/C24H38O7/c1-14-12-17(30-15(2)25)20-23(6,11-8-18(22(4,5)28)31-16(3)26)9-7-10-24(20)13-29-21(27)19(14)24/h17-21,27-28H,1,7-13H2,2-6H3
• InChI Key: LJNZVEUNXHROEN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₇
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.26175355 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	-	0.6008	60.08%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8640	86.40%
OATP2B1 inhibitior	-	0.7171	71.71%
OATP1B1 inhibitior	+	0.8788	87.88%
OATP1B3 inhibitior	+	0.8396	83.96%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5104	51.04%
BSEP inhibitior	-	0.5873	58.73%
P-glycoprotein inhibitior	-	0.5488	54.88%
P-glycoprotein substrate	+	0.5694	56.94%
CYP3A4 substrate	+	0.7022	70.22%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8691	86.91%
CYP3A4 inhibition	-	0.5980	59.80%
CYP2C9 inhibition	-	0.6359	63.59%
CYP2C19 inhibition	-	0.7824	78.24%
CYP2D6 inhibition	-	0.9036	90.36%
CYP1A2 inhibition	-	0.7756	77.56%
CYP2C8 inhibition	+	0.5906	59.06%
CYP inhibitory promiscuity	-	0.7374	73.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6296	62.96%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.5734	57.34%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	-	0.5623	56.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.7135	71.35%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5806	58.06%
skin sensitisation	-	0.8393	83.93%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4543	45.43%
Acute Oral Toxicity (c)	III	0.6334	63.34%
Estrogen receptor binding	+	0.7152	71.52%
Androgen receptor binding	+	0.5359	53.59%
Thyroid receptor binding	-	0.5258	52.58%
Glucocorticoid receptor binding	+	0.6758	67.58%
Aromatase binding	+	0.6829	68.29%
PPAR gamma	+	0.5786	57.86%
Honey bee toxicity	-	0.6536	65.36%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9969	99.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.14%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.20%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.20%	96.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	92.34%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.96%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.67%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.04%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.97%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.61%	97.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.40%	92.68%
CHEMBL5028	O14672	ADAM10	84.01%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.31%	100.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.15%	92.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.54%	82.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.31%	89.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.27%	82.69%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.26%	97.28%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.98%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.78%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.72%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.60%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.60%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.51%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	80.07%	94.73%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.00%	96.37%

Plants that contains it

• Plagiochila sciophila

Cross-Links

• PubChem: 13993272
• LOTUS: LTS0007297
• wikiData: Q105152684