(3R,4aR,6aR,9aS,9bR)-3-ethenyl-3,4a,7,7,9a-pentamethyl-2,5,6,6a,9,9b-hexahydro-1H-cyclopenta[f]chromen-8-one

Details

• Internal ID: 91abeca2-c03e-4330-b948-58089506bca2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,4aR,6aR,9aS,9bR)-3-ethenyl-3,4a,7,7,9a-pentamethyl-2,5,6,6a,9,9b-hexahydro-1H-cyclopenta[f]chromen-8-one
• InChI: InChI=1S/C19H30O2/c1-7-17(4)10-8-14-18(5)12-15(20)16(2,3)13(18)9-11-19(14,6)21-17/h7,13-14H,1,8-12H2,2-6H3/t13-,14+,17-,18-,19+/m0/s1
• InChI Key: FJWOJBDVJXUBLL-AQQQZIQISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₂
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.224580195 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 2
• 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	+	0.9959	99.59%
Caco-2	+	0.7144	71.44%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4617	46.17%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9203	92.03%
OATP1B3 inhibitior	+	0.9083	90.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6788	67.88%
P-glycoprotein inhibitior	-	0.7898	78.98%
P-glycoprotein substrate	-	0.9290	92.90%
CYP3A4 substrate	+	0.5956	59.56%
CYP2C9 substrate	-	0.8017	80.17%
CYP2D6 substrate	-	0.7795	77.95%
CYP3A4 inhibition	-	0.7526	75.26%
CYP2C9 inhibition	-	0.8981	89.81%
CYP2C19 inhibition	+	0.5510	55.10%
CYP2D6 inhibition	-	0.9534	95.34%
CYP1A2 inhibition	-	0.6837	68.37%
CYP2C8 inhibition	-	0.8239	82.39%
CYP inhibitory promiscuity	-	0.9164	91.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6321	63.21%
Eye corrosion	-	0.9767	97.67%
Eye irritation	-	0.7901	79.01%
Skin irritation	-	0.5119	51.19%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6879	68.79%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5334	53.34%
skin sensitisation	+	0.6107	61.07%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.8717	87.17%
Acute Oral Toxicity (c)	III	0.7581	75.81%
Estrogen receptor binding	+	0.6496	64.96%
Androgen receptor binding	-	0.5239	52.39%
Thyroid receptor binding	+	0.6192	61.92%
Glucocorticoid receptor binding	+	0.6761	67.61%
Aromatase binding	+	0.5699	56.99%
PPAR gamma	-	0.5923	59.23%
Honey bee toxicity	-	0.7317	73.17%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9791	97.91%

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	92.51%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	86.54%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.39%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.95%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.71%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.43%	99.23%
CHEMBL4530	P00488	Coagulation factor XIII	82.98%	96.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.49%	93.04%

Plants that contains it

• Senna petersiana

Cross-Links

• PubChem: 101603220
• LOTUS: LTS0016772
• wikiData: Q104396885