Linderagalactone D

Details

• Internal ID: 34f46190-c3d2-43a7-afcb-6a593eae227f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (8R,8aR,9aS)-8,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-7H-benzo[f][1]benzofuran-2-one
• SMILES (Canonical): CC1=CCC(C2(C1=CC3=C(C(=O)OC3(C2)O)C)C)O
• SMILES (Isomeric): CC1=CC[C@H]([C@]2(C1=CC3=C(C(=O)O[C@]3(C2)O)C)C)O
• InChI: InChI=1S/C15H18O4/c1-8-4-5-12(16)14(3)7-15(18)11(6-10(8)14)9(2)13(17)19-15/h4,6,12,16,18H,5,7H2,1-3H3/t12-,14-,15+/m1/s1
• InChI Key: YTEGJRFURGVUIE-YUELXQCFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.7187	71.87%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6281	62.81%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9117	91.17%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7788	77.88%
P-glycoprotein inhibitior	-	0.9572	95.72%
P-glycoprotein substrate	-	0.8191	81.91%
CYP3A4 substrate	+	0.6006	60.06%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.6843	68.43%
CYP2C9 inhibition	-	0.9074	90.74%
CYP2C19 inhibition	-	0.9447	94.47%
CYP2D6 inhibition	-	0.9626	96.26%
CYP1A2 inhibition	-	0.7595	75.95%
CYP2C8 inhibition	-	0.8532	85.32%
CYP inhibitory promiscuity	-	0.8820	88.20%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.3688	36.88%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.7787	77.87%
Skin irritation	+	0.5754	57.54%
Skin corrosion	-	0.9139	91.39%
Ames mutagenesis	-	0.6791	67.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.7095	70.95%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6658	66.58%
skin sensitisation	-	0.7315	73.15%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6457	64.57%
Acute Oral Toxicity (c)	I	0.4443	44.43%
Estrogen receptor binding	-	0.7318	73.18%
Androgen receptor binding	+	0.5494	54.94%
Thyroid receptor binding	+	0.5625	56.25%
Glucocorticoid receptor binding	+	0.5578	55.78%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6031	60.31%
Honey bee toxicity	-	0.9073	90.73%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9880	98.80%

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	95.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.85%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.75%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.53%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.46%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.60%	99.23%
CHEMBL4208	P20618	Proteasome component C5	85.32%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.13%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.31%	86.33%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 44254427
• NPASS: NPC17704
• LOTUS: LTS0050214
• wikiData: Q105361328