Osumudalactome

Details

• Internal ID: 99a1f681-277d-4ec9-9810-b0d62937183e
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (2R,3S)-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1C(C=CC(=O)O1)O
• SMILES (Isomeric): C[C@@H]1[C@H](C=CC(=O)O1)O
• InChI: InChI=1S/C6H8O3/c1-4-5(7)2-3-6(8)9-4/h2-5,7H,1H3/t4-,5+/m1/s1
• InChI Key: TVDPVFPVOHCHQM-UHNVWZDZSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O₃
• Molecular Weight: 128.13 g/mol
• Exact Mass: 128.047344113 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.15
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• Osumudalactome
• (4S,5R)-Osmundalactone
• CHEMBL2040599
• SCHEMBL18850782
• TVDPVFPVOHCHQM-UHNVWZDZSA-
• InChI=1/C6H8O3/c1-4-5(7)2-3-6(8)9-4/h2-5,7H,1H3/t4-,5+/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9757	97.57%
Caco-2	+	0.6724	67.24%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7869	78.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9027	90.27%
OATP1B3 inhibitior	+	0.9813	98.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9739	97.39%
P-glycoprotein inhibitior	-	0.9858	98.58%
P-glycoprotein substrate	-	0.9766	97.66%
CYP3A4 substrate	-	0.6718	67.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8961	89.61%
CYP3A4 inhibition	-	0.9737	97.37%
CYP2C9 inhibition	-	0.9788	97.88%
CYP2C19 inhibition	-	0.9486	94.86%
CYP2D6 inhibition	-	0.9754	97.54%
CYP1A2 inhibition	-	0.9620	96.20%
CYP2C8 inhibition	-	0.9965	99.65%
CYP inhibitory promiscuity	-	0.9571	95.71%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8360	83.60%
Carcinogenicity (trinary)	Non-required	0.6114	61.14%
Eye corrosion	+	0.6771	67.71%
Eye irritation	+	0.8403	84.03%
Skin irritation	+	0.8656	86.56%
Skin corrosion	+	0.5129	51.29%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8589	85.89%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.8074	80.74%
skin sensitisation	-	0.7261	72.61%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5373	53.73%
Acute Oral Toxicity (c)	III	0.5414	54.14%
Estrogen receptor binding	-	0.9512	95.12%
Androgen receptor binding	-	0.9148	91.48%
Thyroid receptor binding	-	0.8714	87.14%
Glucocorticoid receptor binding	-	0.8193	81.93%
Aromatase binding	-	0.9219	92.19%
PPAR gamma	-	0.9002	90.02%
Honey bee toxicity	-	0.9570	95.70%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5329	53.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.87%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.68%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.12%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	82.36%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.07%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.90%	87.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.47%	86.33%

Plants that contains it

• Forsythia koreana
• Vigna angularis

Cross-Links

• PubChem: 12374457
• NPASS: NPC74146
• LOTUS: LTS0142339
• wikiData: Q105368747