uniflorine B

Details

• Internal ID: 1ed95efe-6741-44a6-b5fc-9796bf15afd5
• Taxonomy: Organoheterocyclic compounds > Indolizidines
• IUPAC Name: (1S,2R,5R,7R,8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,5,7,8-pentol
• SMILES (Canonical): C1C(C(C2C(C(CN2C1O)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H]([C@H]2[C@@H]([C@@H](CN2[C@@H]1O)O)O)O)O
• InChI: InChI=1S/C8H15NO5/c10-3-1-5(12)9-2-4(11)8(14)6(9)7(3)13/h3-8,10-14H,1-2H2/t3-,4-,5-,6+,7-,8-/m1/s1
• InChI Key: HHLGVTQXFOVXKK-CVBHLRHXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NO₅
• Molecular Weight: 205.21 g/mol
• Exact Mass: 205.09502258 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -3.16
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

• CHEMBL1082047
• BDBM50311538

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6852	68.52%
Caco-2	-	0.8892	88.92%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4902	49.02%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9743	97.43%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9654	96.54%
P-glycoprotein inhibitior	-	0.9796	97.96%
P-glycoprotein substrate	-	0.9141	91.41%
CYP3A4 substrate	-	0.6086	60.86%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.6927	69.27%
CYP3A4 inhibition	-	1.0000	100.00%
CYP2C9 inhibition	-	0.9575	95.75%
CYP2C19 inhibition	-	0.9503	95.03%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	-	0.8714	87.14%
CYP2C8 inhibition	-	0.9897	98.97%
CYP inhibitory promiscuity	-	0.9807	98.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6193	61.93%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.8347	83.47%
Skin irritation	-	0.7500	75.00%
Skin corrosion	-	0.9039	90.39%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6133	61.33%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6198	61.98%
skin sensitisation	-	0.8849	88.49%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6391	63.91%
Acute Oral Toxicity (c)	III	0.5438	54.38%
Estrogen receptor binding	-	0.9336	93.36%
Androgen receptor binding	-	0.6722	67.22%
Thyroid receptor binding	-	0.7457	74.57%
Glucocorticoid receptor binding	-	0.7777	77.77%
Aromatase binding	-	0.9051	90.51%
PPAR gamma	-	0.8572	85.72%
Honey bee toxicity	-	0.7107	71.07%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.9610	96.10%

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	91.88%	96.09%
CHEMBL238	Q01959	Dopamine transporter	88.26%	95.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.87%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.23%	97.25%

Plants that contains it

• Eugenia uniflora

Cross-Links

• PubChem: 46879415
• LOTUS: LTS0020046
• wikiData: Q105028350