(4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-4a,5,6,9,10,10a-hexahydro-1H-pyrano[4,3-f]chromen-2-one

Details

• Internal ID: 7e770704-a95f-432b-95d3-220a8b5b4cf3
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-4a,5,6,9,10,10a-hexahydro-1H-pyrano[4,3-f]chromen-2-one
• InChI: InChI=1S/C19H30O3/c1-7-17(4)10-8-14-18(5)12-15(20)21-16(2,3)13(18)9-11-19(14,6)22-17/h7,13-14H,1,8-12H2,2-6H3/t13-,14+,17+,18-,19+/m1/s1
• InChI Key: VQWXIOITDURSCC-CZAUZLFCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₃
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.21949481 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.7164	71.64%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5745	57.45%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9086	90.86%
OATP1B3 inhibitior	+	0.9199	91.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7207	72.07%
P-glycoprotein inhibitior	-	0.7333	73.33%
P-glycoprotein substrate	-	0.9098	90.98%
CYP3A4 substrate	+	0.6212	62.12%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.8554	85.54%
CYP3A4 inhibition	-	0.8458	84.58%
CYP2C9 inhibition	-	0.8742	87.42%
CYP2C19 inhibition	-	0.6405	64.05%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	-	0.7764	77.64%
CYP2C8 inhibition	-	0.7828	78.28%
CYP inhibitory promiscuity	-	0.9681	96.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6645	66.45%
Eye corrosion	-	0.9715	97.15%
Eye irritation	-	0.7900	79.00%
Skin irritation	-	0.6164	61.64%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7055	70.55%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5834	58.34%
skin sensitisation	+	0.4852	48.52%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.8687	86.87%
Acute Oral Toxicity (c)	III	0.7740	77.40%
Estrogen receptor binding	+	0.7154	71.54%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6324	63.24%
Glucocorticoid receptor binding	+	0.6654	66.54%
Aromatase binding	-	0.4849	48.49%
PPAR gamma	-	0.5598	55.98%
Honey bee toxicity	-	0.7613	76.13%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9824	98.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.75%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	90.10%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.30%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.67%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.37%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.46%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.19%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.05%	93.04%

Plants that contains it

• Excoecaria agallocha

Cross-Links

• PubChem: 15543017
• NPASS: NPC209972
• LOTUS: LTS0227395
• wikiData: Q105291566