Sorbicillactone B

Details

• Internal ID: 924210c1-9c91-4cab-914d-c690ef25c2b1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: (E)-4-[[(3S,3aR,7aS)-4-[(E)-hex-4-enoyl]-5,7-dihydroxy-3,6,7a-trimethyl-2-oxo-3aH-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid
• InChI: InChI=1S/C21H25NO8/c1-5-6-7-8-12(23)15-16(27)11(2)18(28)21(4)17(15)20(3,19(29)30-21)22-13(24)9-10-14(25)26/h5-6,9-10,17,27-28H,7-8H2,1-4H3,(H,22,24)(H,25,26)/b6-5+,10-9+/t17-,20+,21+/m1/s1
• InChI Key: FBHQVVAZJLEQBG-NVZCPQDISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₅NO₈
• Molecular Weight: 419.40 g/mol
• Exact Mass: 419.15801676 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• SCHEMBL14490200

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6976	69.76%
Caco-2	-	0.6885	68.85%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4712	47.12%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.7426	74.26%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8072	80.72%
BSEP inhibitior	-	0.5799	57.99%
P-glycoprotein inhibitior	-	0.6675	66.75%
P-glycoprotein substrate	-	0.6019	60.19%
CYP3A4 substrate	+	0.6312	63.12%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8932	89.32%
CYP3A4 inhibition	-	0.8766	87.66%
CYP2C9 inhibition	-	0.8261	82.61%
CYP2C19 inhibition	-	0.8289	82.89%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	-	0.8455	84.55%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.6791	67.91%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4838	48.38%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9266	92.66%
Skin irritation	-	0.7008	70.08%
Skin corrosion	-	0.9005	90.05%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5200	52.00%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8332	83.32%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5684	56.84%
Acute Oral Toxicity (c)	III	0.5213	52.13%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6679	66.79%
Thyroid receptor binding	-	0.5144	51.44%
Glucocorticoid receptor binding	+	0.7466	74.66%
Aromatase binding	+	0.5247	52.47%
PPAR gamma	+	0.6004	60.04%
Honey bee toxicity	-	0.8457	84.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7106	71.06%

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	95.72%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.34%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.25%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.89%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.76%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.15%	89.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.59%	80.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.93%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11418698
• LOTUS: LTS0128479
• wikiData: Q77375214