9a-(3,8a-Dimethyl-5-methylidene-2-oxo-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one

Details

• Internal ID: 00894f29-7386-4406-bbf4-03c92b11b0b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 9a-(3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C30H34O4/c1-17-9-7-11-27(5)15-29(23(13-21(17)27)19(3)25(31)33-29)30-16-28(6)12-8-10-18(2)22(28)14-24(30)20(4)26(32)34-30/h7-8,11-12,21-22H,1-2,9-10,13-16H2,3-6H3
• InChI Key: VUBVTXXNWUPOHC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₄
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.24570956 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 6.08
• H-Bond Acceptor: 4
• 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	+	0.9952	99.52%
Caco-2	-	0.6534	65.34%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7213	72.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8478	84.78%
OATP1B3 inhibitior	+	0.8106	81.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9714	97.14%
P-glycoprotein inhibitior	+	0.7912	79.12%
P-glycoprotein substrate	-	0.8090	80.90%
CYP3A4 substrate	+	0.5999	59.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8851	88.51%
CYP3A4 inhibition	+	0.5063	50.63%
CYP2C9 inhibition	-	0.9027	90.27%
CYP2C19 inhibition	-	0.8477	84.77%
CYP2D6 inhibition	-	0.9590	95.90%
CYP1A2 inhibition	-	0.8193	81.93%
CYP2C8 inhibition	-	0.8163	81.63%
CYP inhibitory promiscuity	-	0.8454	84.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4479	44.79%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8900	89.00%
Skin irritation	-	0.5478	54.78%
Skin corrosion	-	0.9063	90.63%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8734	87.34%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.7739	77.39%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7029	70.29%
Acute Oral Toxicity (c)	III	0.6214	62.14%
Estrogen receptor binding	+	0.7114	71.14%
Androgen receptor binding	+	0.7557	75.57%
Thyroid receptor binding	+	0.6524	65.24%
Glucocorticoid receptor binding	+	0.7882	78.82%
Aromatase binding	+	0.7151	71.51%
PPAR gamma	+	0.7396	73.96%
Honey bee toxicity	-	0.8339	83.39%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.31%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.45%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.36%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.01%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.85%	85.14%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.73%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.36%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.12%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.72%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.26%	94.80%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 85235492
• LOTUS: LTS0240285
• wikiData: Q105293190