(6-acetyloxy-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate

Details

• Internal ID: f5c16425-4150-40fc-8c28-d332e60cdb14
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (6-acetyloxy-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate
• InChI: InChI=1S/C24H38O6/c1-9-22(6)12-10-16-23(7)13-11-17(28-14(2)25)21(4,5)19(23)18(29-15(3)26)20(27)24(16,8)30-22/h9,16-20,27H,1,10-13H2,2-8H3
• InChI Key: WRTWLHCRSGABSK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₆
• Molecular Weight: 422.60 g/mol
• Exact Mass: 422.26683893 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9224	92.24%
Caco-2	-	0.5444	54.44%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6865	68.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8413	84.13%
OATP1B3 inhibitior	+	0.8535	85.35%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6760	67.60%
P-glycoprotein inhibitior	+	0.6193	61.93%
P-glycoprotein substrate	-	0.8869	88.69%
CYP3A4 substrate	+	0.6866	68.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.5132	51.32%
CYP2C9 inhibition	-	0.9145	91.45%
CYP2C19 inhibition	-	0.8312	83.12%
CYP2D6 inhibition	-	0.9623	96.23%
CYP1A2 inhibition	-	0.6772	67.72%
CYP2C8 inhibition	-	0.6846	68.46%
CYP inhibitory promiscuity	-	0.9750	97.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7017	70.17%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9160	91.60%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9043	90.43%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7121	71.21%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.7084	70.84%
skin sensitisation	-	0.7935	79.35%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6381	63.81%
Acute Oral Toxicity (c)	III	0.6859	68.59%
Estrogen receptor binding	+	0.8343	83.43%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6134	61.34%
Glucocorticoid receptor binding	+	0.7757	77.57%
Aromatase binding	+	0.6816	68.16%
PPAR gamma	+	0.7007	70.07%
Honey bee toxicity	-	0.6520	65.20%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9920	99.20%

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	94.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.17%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.70%	91.19%
CHEMBL5028	O14672	ADAM10	86.94%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.72%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.52%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.49%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.12%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.43%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.25%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.56%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.49%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.21%	97.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14108794
• LOTUS: LTS0129411
• wikiData: Q105311581