Litseaverticillol D

Details

• Internal ID: 22e8b15e-c1ef-4ea9-a954-19d2ea1194f5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one
• SMILES (Canonical): CC1=CC(C(C1=O)C=C(C)CC=CC(C)(C)O)O
• SMILES (Isomeric): CC1=C[C@@H]([C@H](C1=O)/C=C(\C)/C/C=C/C(C)(C)O)O
• InChI: InChI=1S/C15H22O3/c1-10(6-5-7-15(3,4)18)8-12-13(16)9-11(2)14(12)17/h5,7-9,12-13,16,18H,6H2,1-4H3/b7-5+,10-8+/t12-,13+/m1/s1
• InChI Key: BYCYEWSQFFBUSU-AYJMRYRBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• (4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethyl-hepta-1,4-dienyl]-2-methyl-cyclopent-2-en-1-one
• 2-Cyclopenten-1-one, 4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethyl-1,4-heptadienyl]-2-methyl-, (4S,5R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	+	0.7364	73.64%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6801	68.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8555	85.55%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5906	59.06%
P-glycoprotein inhibitior	-	0.9362	93.62%
P-glycoprotein substrate	-	0.9256	92.56%
CYP3A4 substrate	+	0.5211	52.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8844	88.44%
CYP3A4 inhibition	-	0.8668	86.68%
CYP2C9 inhibition	-	0.6509	65.09%
CYP2C19 inhibition	-	0.6769	67.69%
CYP2D6 inhibition	-	0.9124	91.24%
CYP1A2 inhibition	-	0.8127	81.27%
CYP2C8 inhibition	-	0.9175	91.75%
CYP inhibitory promiscuity	-	0.5244	52.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7350	73.50%
Carcinogenicity (trinary)	Non-required	0.4773	47.73%
Eye corrosion	-	0.9295	92.95%
Eye irritation	-	0.7211	72.11%
Skin irritation	+	0.5348	53.48%
Skin corrosion	-	0.8547	85.47%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6918	69.18%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.7366	73.66%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6118	61.18%
Acute Oral Toxicity (c)	III	0.6043	60.43%
Estrogen receptor binding	-	0.7518	75.18%
Androgen receptor binding	-	0.7276	72.76%
Thyroid receptor binding	+	0.5147	51.47%
Glucocorticoid receptor binding	-	0.5255	52.55%
Aromatase binding	-	0.7471	74.71%
PPAR gamma	-	0.6254	62.54%
Honey bee toxicity	-	0.8693	86.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9286	92.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.97%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.66%	90.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.29%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.94%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.89%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.18%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	80.71%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.12%	97.25%

Plants that contains it

• Litsea verticillata

Cross-Links

• PubChem: 6478027
• LOTUS: LTS0261973
• wikiData: Q104949148