Lactarorufin E

Details

• Internal ID: cc33c74c-b420-4b37-a00d-d585bc86e2bd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4R,5S,5aR,8aR,9S)-4,9-dihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one
• InChI: InChI=1S/C15H22O4/c1-7-8-4-15(2,3)5-9(8)13(17)10-6-19-14(18)11(10)12(7)16/h7-9,12-13,16-17H,4-6H2,1-3H3/t7-,8+,9+,12+,13-/m0/s1
• InChI Key: ARZSGVZNVGEBHV-ARUJTXBUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• (4R,5S,5aR,8aR,9S)-4,9-dihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno(5,6-c)furan-3-one
• (4R,5S,5aR,8aR,9S)-4,9-dihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one
• RefChem:152048
• 94286-87-0
• CHEBI:206217
• (4R,5S,5aR,8aR,9S)-4,9-dihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]uran-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.6165	61.65%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7197	71.97%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9407	94.07%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6651	66.51%
P-glycoprotein inhibitior	-	0.8889	88.89%
P-glycoprotein substrate	-	0.8928	89.28%
CYP3A4 substrate	+	0.5115	51.15%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.7997	79.97%
CYP2C9 inhibition	-	0.6604	66.04%
CYP2C19 inhibition	-	0.7660	76.60%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9600	96.00%
CYP inhibitory promiscuity	-	0.8393	83.93%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5350	53.50%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.9021	90.21%
Skin irritation	-	0.6049	60.49%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5525	55.25%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7618	76.18%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.7194	71.94%
Acute Oral Toxicity (c)	III	0.4283	42.83%
Estrogen receptor binding	+	0.5358	53.58%
Androgen receptor binding	+	0.5455	54.55%
Thyroid receptor binding	+	0.5929	59.29%
Glucocorticoid receptor binding	+	0.6241	62.41%
Aromatase binding	-	0.8159	81.59%
PPAR gamma	-	0.5708	57.08%
Honey bee toxicity	-	0.8862	88.62%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	93.81%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.18%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.65%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	89.46%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.97%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.97%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.74%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.12%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.89%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.00%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13995415
• LOTUS: LTS0127108
• wikiData: Q104917682