Neosartoryadin B

Details

• Internal ID: a1b4af3a-dcc4-46bf-a0c8-f37fa1e164fc
• Taxonomy: Organoheterocyclic compounds > Pyridopyrimidines
• IUPAC Name: (3'aS,11R,13S,15R)-3',15-dihydroxy-2',2',16,16-tetramethylspiro[14-oxa-2,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7-tetraene-13,4'-3aH-imidazo[1,2-a]indole]-1',9,17-trione
• InChI: InChI=1S/C27H26N4O6/c1-24(2)19(32)20-28-16-11-7-5-9-14(16)21(33)30(20)18-13-26(37-27(18,24)35)15-10-6-8-12-17(15)29-22(26)31(36)25(3,4)23(29)34/h5-12,18,22,35-36H,13H2,1-4H3/t18-,22+,26+,27+/m1/s1
• InChI Key: CXXVVFPRXIOKFZ-DLAYMKIGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₆N₄O₆
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.18523456 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL4442417

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8702	87.02%
Caco-2	-	0.7024	70.24%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4910	49.10%
OATP2B1 inhibitior	-	0.7066	70.66%
OATP1B1 inhibitior	+	0.8910	89.10%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9279	92.79%
P-glycoprotein inhibitior	+	0.7268	72.68%
P-glycoprotein substrate	-	0.5247	52.47%
CYP3A4 substrate	+	0.6959	69.59%
CYP2C9 substrate	-	0.6001	60.01%
CYP2D6 substrate	-	0.8611	86.11%
CYP3A4 inhibition	-	0.8387	83.87%
CYP2C9 inhibition	-	0.6598	65.98%
CYP2C19 inhibition	-	0.6721	67.21%
CYP2D6 inhibition	-	0.8831	88.31%
CYP1A2 inhibition	-	0.7467	74.67%
CYP2C8 inhibition	+	0.5135	51.35%
CYP inhibitory promiscuity	-	0.6824	68.24%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5021	50.21%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9270	92.70%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9332	93.32%
Ames mutagenesis	+	0.5646	56.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7113	71.13%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8566	85.66%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6495	64.95%
Acute Oral Toxicity (c)	III	0.5830	58.30%
Estrogen receptor binding	+	0.8081	80.81%
Androgen receptor binding	+	0.7387	73.87%
Thyroid receptor binding	+	0.6859	68.59%
Glucocorticoid receptor binding	+	0.7472	74.72%
Aromatase binding	+	0.6913	69.13%
PPAR gamma	+	0.7498	74.98%
Honey bee toxicity	-	0.8142	81.42%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8748	87.48%

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	99.58%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	97.82%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.31%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL5805	Q9NR97	Toll-like receptor 8	94.26%	96.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.00%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.85%	99.23%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	92.50%	98.46%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.94%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.36%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.35%	86.33%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	82.06%	87.50%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.38%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.03%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132552300
• LOTUS: LTS0247562
• wikiData: Q104972183