Dendocarbin J

Details

• Internal ID: 2e4a38bc-8f31-484e-98d6-a97bcf18a8f4
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1S,4R,5aS,9aS)-1-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
• SMILES (Canonical): CCOC1C2=C(C(CC3C2(CCCC3(C)C)C)O)C(=O)O1
• SMILES (Isomeric): CCO[C@@H]1C2=C([C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)C(=O)O1
• InChI: InChI=1S/C17H26O4/c1-5-20-15-13-12(14(19)21-15)10(18)9-11-16(2,3)7-6-8-17(11,13)4/h10-11,15,18H,5-9H2,1-4H3/t10-,11+,15+,17+/m1/s1
• InChI Key: XUUGSOPITUNJLM-XSAQDOAFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL500860

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8749	87.49%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6990	69.90%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9104	91.04%
OATP1B3 inhibitior	+	0.9653	96.53%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.6965	69.65%
P-glycoprotein inhibitior	-	0.7171	71.71%
P-glycoprotein substrate	-	0.9110	91.10%
CYP3A4 substrate	+	0.6133	61.33%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8736	87.36%
CYP3A4 inhibition	-	0.6416	64.16%
CYP2C9 inhibition	-	0.6052	60.52%
CYP2C19 inhibition	-	0.7736	77.36%
CYP2D6 inhibition	-	0.8808	88.08%
CYP1A2 inhibition	-	0.8335	83.35%
CYP2C8 inhibition	-	0.7222	72.22%
CYP inhibitory promiscuity	-	0.7692	76.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5666	56.66%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.7799	77.99%
Skin irritation	-	0.5304	53.04%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6265	62.65%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5297	52.97%
skin sensitisation	-	0.8134	81.34%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7621	76.21%
Acute Oral Toxicity (c)	III	0.6832	68.32%
Estrogen receptor binding	+	0.6631	66.31%
Androgen receptor binding	+	0.5589	55.89%
Thyroid receptor binding	+	0.6716	67.16%
Glucocorticoid receptor binding	+	0.6358	63.58%
Aromatase binding	-	0.6345	63.45%
PPAR gamma	+	0.6993	69.93%
Honey bee toxicity	-	0.7266	72.66%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9904	99.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.97%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.16%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.66%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.13%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.81%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.52%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.01%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.37%	98.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.34%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	82.09%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.88%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.04%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10334643
• LOTUS: LTS0189053
• wikiData: Q105342598