9,10-Dihydro-3-epi-radicinol

Details

• Internal ID: b97148cb-855b-438d-97e2-3ca6a35e5b4e
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
• InChI: InChI=1S/C12H16O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h5-6,10-11,13-14H,3-4H2,1-2H3/t6-,10+,11-/m0/s1
• InChI Key: RGNMEAQLEFNCEC-FZYJTZEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8489	84.89%
Caco-2	+	0.6486	64.86%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7012	70.12%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8601	86.01%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8901	89.01%
P-glycoprotein inhibitior	-	0.9190	91.90%
P-glycoprotein substrate	-	0.7412	74.12%
CYP3A4 substrate	-	0.5859	58.59%
CYP2C9 substrate	-	0.5903	59.03%
CYP2D6 substrate	-	0.8294	82.94%
CYP3A4 inhibition	-	0.9193	91.93%
CYP2C9 inhibition	-	0.8018	80.18%
CYP2C19 inhibition	-	0.8125	81.25%
CYP2D6 inhibition	-	0.9142	91.42%
CYP1A2 inhibition	+	0.5172	51.72%
CYP2C8 inhibition	-	0.8566	85.66%
CYP inhibitory promiscuity	-	0.9013	90.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6545	65.45%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.8668	86.68%
Skin irritation	-	0.7162	71.62%
Skin corrosion	-	0.9025	90.25%
Ames mutagenesis	-	0.6291	62.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.7382	73.82%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7006	70.06%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8214	82.14%
Acute Oral Toxicity (c)	III	0.5885	58.85%
Estrogen receptor binding	-	0.4828	48.28%
Androgen receptor binding	-	0.6156	61.56%
Thyroid receptor binding	-	0.5330	53.30%
Glucocorticoid receptor binding	+	0.5656	56.56%
Aromatase binding	-	0.8707	87.07%
PPAR gamma	+	0.6451	64.51%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8857	88.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.65%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.35%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.04%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.28%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	88.03%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	87.47%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.23%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.14%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.30%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.25%	89.34%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.78%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.11%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.01%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102170001
• LOTUS: LTS0106930
• wikiData: Q77280960