2-Hydroxyplatyphyllide

Details

• Internal ID: 5930edf6-f0f4-4563-a266-86163a55153d
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (1R,11R)-6-hydroxy-11-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-one
• SMILES (Canonical): CC(=C)C1CCC2=C3C1OC(=O)C3=CC(=C2)O
• SMILES (Isomeric): CC(=C)[C@H]1CCC2=C3[C@@H]1OC(=O)C3=CC(=C2)O
• InChI: InChI=1S/C14H14O3/c1-7(2)10-4-3-8-5-9(15)6-11-12(8)13(10)17-14(11)16/h5-6,10,13,15H,1,3-4H2,2H3/t10-,13-/m1/s1
• InChI Key: BUSWPFRBQXQTLO-ZWNOBZJWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 72145-19-8
• (1R,11R)-6-Hydroxy-11-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-one
• AKOS040761006

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.6569	65.69%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6837	68.37%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8857	88.57%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9414	94.14%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.8610	86.10%
CYP3A4 substrate	+	0.5363	53.63%
CYP2C9 substrate	+	0.8060	80.60%
CYP2D6 substrate	-	0.8344	83.44%
CYP3A4 inhibition	-	0.5477	54.77%
CYP2C9 inhibition	+	0.5896	58.96%
CYP2C19 inhibition	+	0.7628	76.28%
CYP2D6 inhibition	-	0.7698	76.98%
CYP1A2 inhibition	+	0.9202	92.02%
CYP2C8 inhibition	-	0.7492	74.92%
CYP inhibitory promiscuity	+	0.7102	71.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.3882	38.82%
Eye corrosion	-	0.9623	96.23%
Eye irritation	+	0.5345	53.45%
Skin irritation	-	0.5785	57.85%
Skin corrosion	-	0.9030	90.30%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4563	45.63%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5208	52.08%
skin sensitisation	-	0.5354	53.54%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5677	56.77%
Acute Oral Toxicity (c)	III	0.4728	47.28%
Estrogen receptor binding	-	0.6481	64.81%
Androgen receptor binding	+	0.5529	55.29%
Thyroid receptor binding	-	0.6125	61.25%
Glucocorticoid receptor binding	-	0.6368	63.68%
Aromatase binding	-	0.6521	65.21%
PPAR gamma	-	0.5654	56.54%
Honey bee toxicity	-	0.8653	86.53%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9930	99.30%

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	97.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.72%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.88%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.95%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL217	P14416	Dopamine D2 receptor	85.77%	95.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.66%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.54%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.87%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.36%	92.94%

Plants that contains it

• Ligularia dentata
• Ligularia fischeri
• Ligularia macrophylla
• Ligularia przewalskii
• Ligularia songarica
• Ligularia veitchiana

Cross-Links

• PubChem: 14681768
• LOTUS: LTS0037653
• wikiData: Q104402744