2-Hydroxycircumdatin C

Details

• Internal ID: 84753fd4-45ca-4605-88ea-69b771ef9cc3
• Taxonomy: Organoheterocyclic compounds > Pyrimidodiazepines
• IUPAC Name: (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
• InChI: InChI=1S/C17H13N3O4/c1-8-15-19-11-5-3-2-4-9(11)17(24)20(15)12-7-14(22)13(21)6-10(12)16(23)18-8/h2-8,21-22H,1H3,(H,18,23)/t8-/m1/s1
• InChI Key: XLQDYOAHCASBGI-MRVPVSSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₃N₃O₄
• Molecular Weight: 323.30 g/mol
• Exact Mass: 323.09060590 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8813	88.13%
Caco-2	-	0.5619	56.19%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6373	63.73%
OATP2B1 inhibitior	-	0.5752	57.52%
OATP1B1 inhibitior	+	0.8818	88.18%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9316	93.16%
BSEP inhibitior	-	0.6646	66.46%
P-glycoprotein inhibitior	-	0.8838	88.38%
P-glycoprotein substrate	-	0.7424	74.24%
CYP3A4 substrate	+	0.5704	57.04%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8969	89.69%
CYP3A4 inhibition	-	0.9213	92.13%
CYP2C9 inhibition	-	0.6151	61.51%
CYP2C19 inhibition	-	0.6609	66.09%
CYP2D6 inhibition	-	0.8878	88.78%
CYP1A2 inhibition	-	0.5682	56.82%
CYP2C8 inhibition	-	0.5869	58.69%
CYP inhibitory promiscuity	-	0.9008	90.08%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5921	59.21%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9606	96.06%
Skin irritation	-	0.8186	81.86%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	+	0.6563	65.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.8865	88.65%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.9217	92.17%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5616	56.16%
Acute Oral Toxicity (c)	III	0.4706	47.06%
Estrogen receptor binding	+	0.7503	75.03%
Androgen receptor binding	+	0.5489	54.89%
Thyroid receptor binding	-	0.5211	52.11%
Glucocorticoid receptor binding	+	0.8769	87.69%
Aromatase binding	+	0.7409	74.09%
PPAR gamma	+	0.6462	64.62%
Honey bee toxicity	-	0.9302	93.02%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.3766	37.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.75%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.86%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.28%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.28%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.45%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.13%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.67%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.50%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.79%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.43%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.00%	94.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.00%	80.78%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.59%	93.40%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.01%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584272
• LOTUS: LTS0164149
• wikiData: Q77309958