Hypocrellutin B

Details

• Internal ID: 684a2944-7369-4fd0-9633-f6b87b3d5870
• Taxonomy: Organoheterocyclic compounds > Pyranopyridines
• IUPAC Name: (1R,9S,11S,13S,14R)-9,11,13,14-tetramethyl-8-oxa-4-azatricyclo[7.4.1.02,7]tetradeca-2(7),5-dien-3-one
• SMILES (Canonical): CC1CC(C2C(C(C1)(OC3=C2C(=O)NC=C3)C)C)C
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@H]2[C@H]([C@](C1)(OC3=C2C(=O)NC=C3)C)C)C
• InChI: InChI=1S/C16H23NO2/c1-9-7-10(2)13-11(3)16(4,8-9)19-12-5-6-17-15(18)14(12)13/h5-6,9-11,13H,7-8H2,1-4H3,(H,17,18)/t9-,10-,11+,13+,16-/m0/s1
• InChI Key: SDHZHNREOHEABR-CTSUJBPDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃NO₂
• Molecular Weight: 261.36 g/mol
• Exact Mass: 261.172878976 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.7691	76.91%
Blood Brain Barrier	+	0.9129	91.29%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4622	46.22%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	0.7633	76.33%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8759	87.59%
P-glycoprotein inhibitior	-	0.9080	90.80%
P-glycoprotein substrate	-	0.6979	69.79%
CYP3A4 substrate	+	0.5559	55.59%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.8303	83.03%
CYP3A4 inhibition	-	0.9545	95.45%
CYP2C9 inhibition	-	0.8080	80.80%
CYP2C19 inhibition	-	0.6020	60.20%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	+	0.7249	72.49%
CYP2C8 inhibition	-	0.8753	87.53%
CYP inhibitory promiscuity	-	0.8508	85.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5689	56.89%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9635	96.35%
Skin irritation	-	0.7826	78.26%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6451	64.51%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7330	73.30%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5120	51.20%
Acute Oral Toxicity (c)	III	0.4762	47.62%
Estrogen receptor binding	-	0.5556	55.56%
Androgen receptor binding	+	0.6770	67.70%
Thyroid receptor binding	-	0.5339	53.39%
Glucocorticoid receptor binding	-	0.6452	64.52%
Aromatase binding	-	0.5355	53.55%
PPAR gamma	-	0.6381	63.81%
Honey bee toxicity	-	0.8292	82.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.4865	48.65%

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	95.35%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.36%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.00%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.56%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.09%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.88%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.45%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.53%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.36%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.85%	97.79%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.52%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591286
• LOTUS: LTS0104446
• wikiData: Q105250663