(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl) 3-hydroxybutanoate

Details

• Internal ID: f76aa2d4-364d-4ab6-9d14-f121243290ab
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
• IUPAC Name: (2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl) 3-hydroxybutanoate
• InChI: InChI=1S/C18H21NO10/c1-5(20)2-8(21)29-17-9-6-3-7-16(28-4-27-7)12(22)10(6)18(26)19-11(9)13(23)14(24)15(17)25/h3,5,9,11,13-15,17,20,22-25H,2,4H2,1H3,(H,19,26)
• InChI Key: ZHHCZHUMIUUUGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁NO₁₀
• Molecular Weight: 411.40 g/mol
• Exact Mass: 411.11654587 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.90
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5776	57.76%
Caco-2	-	0.8459	84.59%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5199	51.99%
OATP2B1 inhibitior	-	0.7117	71.17%
OATP1B1 inhibitior	+	0.8332	83.32%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7127	71.27%
P-glycoprotein inhibitior	-	0.8891	88.91%
P-glycoprotein substrate	+	0.5151	51.51%
CYP3A4 substrate	+	0.6012	60.12%
CYP2C9 substrate	-	0.6052	60.52%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.6443	64.43%
CYP2C9 inhibition	-	0.8688	86.88%
CYP2C19 inhibition	-	0.8625	86.25%
CYP2D6 inhibition	-	0.8634	86.34%
CYP1A2 inhibition	-	0.7850	78.50%
CYP2C8 inhibition	-	0.6995	69.95%
CYP inhibitory promiscuity	-	0.7535	75.35%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5350	53.50%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9169	91.69%
Skin irritation	-	0.8206	82.06%
Skin corrosion	-	0.9461	94.61%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7220	72.20%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6039	60.39%
skin sensitisation	-	0.8540	85.40%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7093	70.93%
Acute Oral Toxicity (c)	III	0.7050	70.50%
Estrogen receptor binding	+	0.6161	61.61%
Androgen receptor binding	+	0.5268	52.68%
Thyroid receptor binding	-	0.5172	51.72%
Glucocorticoid receptor binding	+	0.7086	70.86%
Aromatase binding	+	0.5200	52.00%
PPAR gamma	+	0.6038	60.38%
Honey bee toxicity	-	0.8197	81.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.4713	47.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.18%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.51%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.66%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.69%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.39%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.55%	92.62%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.33%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.24%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.66%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.43%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.85%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.39%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.98%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.46%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.75%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.31%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.01%	89.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.14%	96.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.00%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.97%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.94%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.70%	94.73%

Plants that contains it

• Zephyranthes carinata

Cross-Links

• PubChem: 85141237
• LOTUS: LTS0169866
• wikiData: Q105375728