Herbarumin Iii

Details

• Internal ID: 50f03094-751d-45fe-98d2-6df91d9f0529
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2R,4R,5E)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
• InChI: InChI=1S/C12H20O3/c1-2-6-11-9-10(13)7-4-3-5-8-12(14)15-11/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3/b7-4+/t10-,11+/m0/s1
• InChI Key: IWZXZFNLDPFUKQ-NAJRYUOPSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL448932
• IWZXZFNLDPFUKQ-NAJRYUOPSA-
• (2R,4R,5E)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
• InChI=1/C12H20O3/c1-2-6-11-9-10(13)7-4-3-5-8-12(14)15-11/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3/b7-4+/t10-,11+/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.8172	81.72%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Plasma membrane	0.6082	60.82%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8883	88.83%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7740	77.40%
P-glycoprotein inhibitior	-	0.9666	96.66%
P-glycoprotein substrate	-	0.9027	90.27%
CYP3A4 substrate	-	0.5378	53.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8541	85.41%
CYP3A4 inhibition	-	0.7278	72.78%
CYP2C9 inhibition	-	0.9101	91.01%
CYP2C19 inhibition	-	0.7425	74.25%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	-	0.7102	71.02%
CYP2C8 inhibition	-	0.9538	95.38%
CYP inhibitory promiscuity	-	0.9187	91.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6135	61.35%
Eye corrosion	-	0.8397	83.97%
Eye irritation	+	0.8916	89.16%
Skin irritation	+	0.5906	59.06%
Skin corrosion	-	0.8172	81.72%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7783	77.83%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.5957	59.57%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5812	58.12%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6643	66.43%
Acute Oral Toxicity (c)	III	0.6564	65.64%
Estrogen receptor binding	-	0.8311	83.11%
Androgen receptor binding	-	0.9183	91.83%
Thyroid receptor binding	-	0.7428	74.28%
Glucocorticoid receptor binding	-	0.5129	51.29%
Aromatase binding	-	0.9264	92.64%
PPAR gamma	-	0.7305	73.05%
Honey bee toxicity	-	0.9438	94.38%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5732	57.32%
Fish aquatic toxicity	+	0.7861	78.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.15%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.94%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.77%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.74%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.27%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.90%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.33%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 643678
• LOTUS: LTS0224557
• wikiData: Q103813474