Hetiamacin B

Details

• Internal ID: 9d0110e9-024a-4486-a423-b67d7da1d779
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 3-(2,2-dimethyl-6-oxo-1,3-diazinan-4-yl)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]propanamide
• SMILES (Canonical): CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(C3CC(=O)NC(N3)(C)C)O)O
• SMILES (Isomeric): CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(C3CC(=O)NC(N3)(C)C)O)O
• InChI: InChI=1S/C23H33N3O7/c1-11(2)8-13(16-9-12-6-5-7-15(27)18(12)22(32)33-16)24-21(31)20(30)19(29)14-10-17(28)26-23(3,4)25-14/h5-7,11,13-14,16,19-20,25,27,29-30H,8-10H2,1-4H3,(H,24,31)(H,26,28)
• InChI Key: UVKYEQFWUKUFEU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₃N₃O₇
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.23185040 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -0.06
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6690	66.90%
Caco-2	-	0.7605	76.05%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4246	42.46%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.8246	82.46%
OCT2 inhibitior	-	0.9817	98.17%
BSEP inhibitior	-	0.5370	53.70%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	+	0.7645	76.45%
CYP3A4 substrate	+	0.6747	67.47%
CYP2C9 substrate	+	0.5908	59.08%
CYP2D6 substrate	-	0.8424	84.24%
CYP3A4 inhibition	-	0.9439	94.39%
CYP2C9 inhibition	-	0.8331	83.31%
CYP2C19 inhibition	-	0.8084	80.84%
CYP2D6 inhibition	-	0.9226	92.26%
CYP1A2 inhibition	-	0.8165	81.65%
CYP2C8 inhibition	-	0.7108	71.08%
CYP inhibitory promiscuity	-	0.9243	92.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5862	58.62%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9663	96.63%
Skin irritation	-	0.7965	79.65%
Skin corrosion	-	0.9362	93.62%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5443	54.43%
skin sensitisation	-	0.8532	85.32%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.4877	48.77%
Acute Oral Toxicity (c)	III	0.5696	56.96%
Estrogen receptor binding	+	0.7543	75.43%
Androgen receptor binding	+	0.6411	64.11%
Thyroid receptor binding	+	0.6255	62.55%
Glucocorticoid receptor binding	+	0.6741	67.41%
Aromatase binding	+	0.6292	62.92%
PPAR gamma	+	0.6225	62.25%
Honey bee toxicity	-	0.8873	88.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.6599	65.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.01%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.79%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.15%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.14%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.39%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.49%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.57%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	91.74%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.63%	93.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.65%	83.10%
CHEMBL236	P41143	Delta opioid receptor	90.46%	99.35%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.13%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.73%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.41%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.38%	99.15%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.03%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.47%	96.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.64%	90.08%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.03%	95.71%
CHEMBL5028	O14672	ADAM10	83.44%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.35%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.28%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.19%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.89%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.34%	100.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.19%	80.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.98%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.84%	88.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.37%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.10%	98.75%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.90%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.76%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 77844231
• LOTUS: LTS0173574
• wikiData: Q104198989