Hypocrellutin C

Details

• Internal ID: e84447aa-bcca-4037-aa3f-5203bcbeae15
• Taxonomy: Organoheterocyclic compounds > Pyranopyridines
• IUPAC Name: (1R,9S,11S,13S,14R)-9,11,13,14-tetramethyl-8-oxa-6-azatricyclo[7.4.1.02,7]tetradeca-2(7),4-dien-3-one
• InChI: InChI=1S/C16H23NO2/c1-9-7-10(2)13-11(3)16(4,8-9)19-15-14(13)12(18)5-6-17-15/h5-6,9-11,13H,7-8H2,1-4H3,(H,17,18)/t9-,10-,11+,13+,16-/m0/s1
• InChI Key: KNJVTZNSIBAZLA-CTSUJBPDSA-N
• Popularity: 2 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: 3.50
• 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	+	0.9944	99.44%
Caco-2	+	0.7943	79.43%
Blood Brain Barrier	+	0.9379	93.79%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4549	45.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8196	81.96%
P-glycoprotein inhibitior	-	0.8765	87.65%
P-glycoprotein substrate	-	0.7077	70.77%
CYP3A4 substrate	+	0.5422	54.22%
CYP2C9 substrate	-	0.6006	60.06%
CYP2D6 substrate	-	0.7802	78.02%
CYP3A4 inhibition	-	0.9459	94.59%
CYP2C9 inhibition	-	0.7832	78.32%
CYP2C19 inhibition	-	0.5431	54.31%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	+	0.7050	70.50%
CYP2C8 inhibition	-	0.8611	86.11%
CYP inhibitory promiscuity	-	0.7472	74.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5535	55.35%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9772	97.72%
Skin irritation	-	0.7815	78.15%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	-	0.5737	57.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4769	47.69%
Micronuclear	-	0.5241	52.41%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7652	76.52%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5132	51.32%
Acute Oral Toxicity (c)	III	0.4174	41.74%
Estrogen receptor binding	+	0.5806	58.06%
Androgen receptor binding	+	0.6493	64.93%
Thyroid receptor binding	-	0.5162	51.62%
Glucocorticoid receptor binding	-	0.4907	49.07%
Aromatase binding	+	0.5371	53.71%
PPAR gamma	-	0.5529	55.29%
Honey bee toxicity	-	0.8928	89.28%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.4441	44.41%

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	91.36%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.34%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.09%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.96%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.67%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.40%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.14%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.32%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.30%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.04%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591287
• LOTUS: LTS0061036
• wikiData: Q105143444