Hyacinthacine A2

Details

• Internal ID: 202f1a7c-aec6-4926-9ce8-867dc0cb0e49
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: (1R,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
• InChI: InChI=1S/C8H15NO3/c10-4-6-8(12)7(11)5-2-1-3-9(5)6/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1
• InChI Key: STFSMGASTIYWRS-WCTZXXKLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NO₃
• Molecular Weight: 173.21 g/mol
• Exact Mass: 173.10519334 g/mol
• Topological Polar Surface Area (TPSA): 63.90 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.45
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• (1R,2R,3R,8R)-3-(Hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8397	83.97%
Caco-2	-	0.8005	80.05%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5063	50.63%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9644	96.44%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8717	87.17%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9316	93.16%
CYP3A4 substrate	-	0.6657	66.57%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	+	0.5956	59.56%
CYP3A4 inhibition	-	0.9943	99.43%
CYP2C9 inhibition	-	0.8462	84.62%
CYP2C19 inhibition	-	0.9123	91.23%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	-	0.7081	70.81%
CYP2C8 inhibition	-	0.9863	98.63%
CYP inhibitory promiscuity	-	0.9528	95.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5830	58.30%
Eye corrosion	-	0.9625	96.25%
Eye irritation	-	0.5387	53.87%
Skin irritation	-	0.6773	67.73%
Skin corrosion	-	0.8426	84.26%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5433	54.33%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5414	54.14%
skin sensitisation	-	0.8685	86.85%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4833	48.33%
Acute Oral Toxicity (c)	III	0.5140	51.40%
Estrogen receptor binding	-	0.9369	93.69%
Androgen receptor binding	-	0.7398	73.98%
Thyroid receptor binding	-	0.8455	84.55%
Glucocorticoid receptor binding	-	0.8037	80.37%
Aromatase binding	-	0.8923	89.23%
PPAR gamma	-	0.8974	89.74%
Honey bee toxicity	-	0.9685	96.85%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6850	68.50%
Fish aquatic toxicity	-	0.9424	94.24%

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	94.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.81%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.40%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.23%	95.89%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	87.11%	95.61%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.05%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	85.60%	95.93%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.49%	99.18%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.71%	96.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.11%	97.25%

Plants that contains it

• Muscari armeniacum

Cross-Links

• PubChem: 10012388
• LOTUS: LTS0199642
• wikiData: Q105111702