9-(hydroxymethyl)-4-[[9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

Details

• Internal ID: 4a4f54bb-9a15-4c2f-801d-bdf6ef209bb6
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 9-(hydroxymethyl)-4-[[9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
• InChI: InChI=1S/C30H32O9/c1-11-5-19(23-13(3)29(35)38-27(23)25-15(9-31)7-17(33)21(11)25)37-20-6-12(2)22-18(34)8-16(10-32)26(22)28-24(20)14(4)30(36)39-28/h7-8,14,19-20,23-28,31-32H,3,5-6,9-10H2,1-2,4H3
• InChI Key: AIGKJTXOWFMGLD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₉
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.20463259 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9585	95.85%
Caco-2	-	0.7311	73.11%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6794	67.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.8905	89.05%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5550	55.50%
P-glycoprotein inhibitior	+	0.7164	71.64%
P-glycoprotein substrate	-	0.5639	56.39%
CYP3A4 substrate	+	0.6250	62.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9003	90.03%
CYP3A4 inhibition	-	0.6043	60.43%
CYP2C9 inhibition	-	0.7979	79.79%
CYP2C19 inhibition	-	0.7998	79.98%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.6806	68.06%
CYP2C8 inhibition	-	0.6574	65.74%
CYP inhibitory promiscuity	-	0.9057	90.57%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.5191	51.91%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.9054	90.54%
Skin irritation	-	0.6933	69.33%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7178	71.78%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.6691	66.91%
skin sensitisation	-	0.7765	77.65%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7258	72.58%
Acute Oral Toxicity (c)	III	0.5102	51.02%
Estrogen receptor binding	+	0.7753	77.53%
Androgen receptor binding	+	0.7202	72.02%
Thyroid receptor binding	+	0.5518	55.18%
Glucocorticoid receptor binding	+	0.8019	80.19%
Aromatase binding	+	0.6159	61.59%
PPAR gamma	+	0.6633	66.33%
Honey bee toxicity	-	0.7665	76.65%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.9448	94.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.19%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.71%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.50%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.15%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.78%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.16%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.56%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.17%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.07%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.02%	99.23%

Plants that contains it

• Lactuca indica

Cross-Links

• PubChem: 85359944
• LOTUS: LTS0182485
• wikiData: Q104912760