9-Hydroxystreptazolin

Details

• Internal ID: ad2c794e-8588-4c84-9ccf-61c78f10c82c
• Taxonomy: Organoheterocyclic compounds > Azolidines > Oxazolidines > Oxazolidinones
• IUPAC Name: (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
• InChI: InChI=1S/C11H13NO4/c1-2-6-7-3-5(13)4-12-8(7)10(9(6)14)16-11(12)15/h2-3,5,8-10,13-14H,4H2,1H3/b6-2-/t5-,8+,9+,10+/m1/s1
• InChI Key: VVZZZOPRFXGZHF-RMFQZOGDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₄
• Molecular Weight: 223.22 g/mol
• Exact Mass: 223.08445790 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -0.20
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9764	97.64%
Caco-2	+	0.5715	57.15%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6286	62.86%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8660	86.60%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9566	95.66%
P-glycoprotein inhibitior	-	0.9628	96.28%
P-glycoprotein substrate	-	0.8361	83.61%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7740	77.40%
CYP2D6 substrate	-	0.7643	76.43%
CYP3A4 inhibition	-	0.9884	98.84%
CYP2C9 inhibition	-	0.8487	84.87%
CYP2C19 inhibition	-	0.7928	79.28%
CYP2D6 inhibition	-	0.8863	88.63%
CYP1A2 inhibition	-	0.7043	70.43%
CYP2C8 inhibition	-	0.9382	93.82%
CYP inhibitory promiscuity	-	0.9521	95.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4824	48.24%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8290	82.90%
Skin irritation	-	0.7488	74.88%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	+	0.5130	51.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.7443	74.43%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7108	71.08%
skin sensitisation	-	0.8513	85.13%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5996	59.96%
Acute Oral Toxicity (c)	III	0.5425	54.25%
Estrogen receptor binding	-	0.7827	78.27%
Androgen receptor binding	-	0.5272	52.72%
Thyroid receptor binding	-	0.7108	71.08%
Glucocorticoid receptor binding	-	0.7447	74.47%
Aromatase binding	-	0.9073	90.73%
PPAR gamma	-	0.7616	76.16%
Honey bee toxicity	-	0.9026	90.26%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.5957	59.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.72%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.03%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.43%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.60%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.26%	98.46%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.43%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.37%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10704304
• LOTUS: LTS0245886
• wikiData: Q77500208