2Beta-Hydroxy-1-Desoxyniveusin A

Details

• Internal ID: 7192a80b-8421-46e8-ba6c-3aa9d7fdc79b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S,2Z,4R,8R,9R,11S,13S)-1,13-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)9-15(21)20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14-,15+,16+,19-,20+/m1/s1
• InChI Key: YSKMZKDBKXBPFM-HCGNKCLASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₇
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.16785316 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 2beta-hydroxy-1-desoxyniveusin A

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9272	92.72%
Caco-2	-	0.5491	54.91%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5660	56.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8902	89.02%
OATP1B3 inhibitior	+	0.8756	87.56%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8089	80.89%
P-glycoprotein inhibitior	-	0.5898	58.98%
P-glycoprotein substrate	-	0.6589	65.89%
CYP3A4 substrate	+	0.6723	67.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.6207	62.07%
CYP2C9 inhibition	-	0.8328	83.28%
CYP2C19 inhibition	-	0.8374	83.74%
CYP2D6 inhibition	-	0.9461	94.61%
CYP1A2 inhibition	-	0.8150	81.50%
CYP2C8 inhibition	-	0.7456	74.56%
CYP inhibitory promiscuity	-	0.9472	94.72%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4069	40.69%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9229	92.29%
Skin irritation	-	0.6027	60.27%
Skin corrosion	-	0.8947	89.47%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5583	55.83%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7602	76.02%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6920	69.20%
Acute Oral Toxicity (c)	III	0.3941	39.41%
Estrogen receptor binding	+	0.7678	76.78%
Androgen receptor binding	+	0.5392	53.92%
Thyroid receptor binding	+	0.6172	61.72%
Glucocorticoid receptor binding	+	0.6335	63.35%
Aromatase binding	+	0.5970	59.70%
PPAR gamma	+	0.6337	63.37%
Honey bee toxicity	-	0.6468	64.68%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9303	93.03%

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	97.57%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.55%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.10%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.41%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.34%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.29%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.14%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.78%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.34%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.49%	91.07%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.90%	97.33%
CHEMBL3401	O75469	Pregnane X receptor	80.89%	94.73%

Plants that contains it

• Dendroviguiera sylvatica

Cross-Links

• PubChem: 44409581
• LOTUS: LTS0160447
• wikiData: Q105359786