Dendocarbin N

Details

• Internal ID: 6ddbadba-cd85-40f7-96c3-26e7887db7dd
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,2R,3R,6R,8R,9R,10S)-1,11,11-trimethyl-4,7-dioxatetracyclo[8.4.0.02,6.06,8]tetradecane-3,9-diol
• SMILES (Canonical): CC1(CCCC2(C1C(C3C4(C2C(OC4)O)O3)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1[C@H]([C@@H]3[C@]4([C@@H]2[C@@H](OC4)O)O3)O)(C)C
• InChI: InChI=1S/C15H24O4/c1-13(2)5-4-6-14(3)9(13)8(16)11-15(19-11)7-18-12(17)10(14)15/h8-12,16-17H,4-7H2,1-3H3/t8-,9+,10-,11-,12-,14+,15+/m1/s1
• InChI Key: NXTCJJUMPNBAFW-ALHFIFOXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 62.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL459606

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9511	95.11%
Caco-2	+	0.6222	62.22%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6592	65.92%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9069	90.69%
OATP1B3 inhibitior	+	0.8807	88.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9057	90.57%
P-glycoprotein inhibitior	-	0.8937	89.37%
P-glycoprotein substrate	-	0.8448	84.48%
CYP3A4 substrate	+	0.5809	58.09%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8111	81.11%
CYP3A4 inhibition	-	0.9387	93.87%
CYP2C9 inhibition	-	0.7557	75.57%
CYP2C19 inhibition	-	0.8089	80.89%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.7826	78.26%
CYP2C8 inhibition	-	0.8074	80.74%
CYP inhibitory promiscuity	-	0.9396	93.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5561	55.61%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8533	85.33%
Skin irritation	-	0.7481	74.81%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7636	76.36%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8378	83.78%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5664	56.64%
Acute Oral Toxicity (c)	III	0.5170	51.70%
Estrogen receptor binding	-	0.5248	52.48%
Androgen receptor binding	-	0.5709	57.09%
Thyroid receptor binding	+	0.6408	64.08%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6324	63.24%
PPAR gamma	-	0.5128	51.28%
Honey bee toxicity	-	0.8364	83.64%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8608	86.08%

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	94.72%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.96%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.93%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.67%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.70%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.12%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.41%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21592441
• LOTUS: LTS0237153
• wikiData: Q105187319