Dendrobane A

Details

• Internal ID: b8176c20-9bb4-4c84-a804-d192bc4bf8b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,5S,6S,7S,8R,10R)-10-(1-hydroxypropan-2-yl)-3,7-dimethyltetracyclo[4.4.0.02,4.03,7]decane-5,8-diol
• SMILES (Canonical): CC(CO)C1CC(C2(C3C1C4C2(C4C3O)C)C)O
• SMILES (Isomeric): CC(CO)[C@@H]1C[C@H]([C@]2([C@@H]3C1C4[C@@]2(C4[C@@H]3O)C)C)O
• InChI: InChI=1S/C15H24O3/c1-6(5-16)7-4-8(17)14(2)11-9(7)10-12(13(11)18)15(10,14)3/h6-13,16-18H,4-5H2,1-3H3/t6?,7-,8+,9?,10?,11+,12?,13+,14-,15+/m0/s1
• InChI Key: JSKHHRWONMXCPX-ZYVQPCPRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• LMPR0103820001

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	-	0.6793	67.93%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.6182	61.82%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9316	93.16%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9231	92.31%
P-glycoprotein inhibitior	-	0.9402	94.02%
P-glycoprotein substrate	-	0.7551	75.51%
CYP3A4 substrate	+	0.5120	51.20%
CYP2C9 substrate	-	0.6248	62.48%
CYP2D6 substrate	-	0.6942	69.42%
CYP3A4 inhibition	-	0.7099	70.99%
CYP2C9 inhibition	-	0.7364	73.64%
CYP2C19 inhibition	-	0.7891	78.91%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	-	0.6385	63.85%
CYP2C8 inhibition	-	0.9313	93.13%
CYP inhibitory promiscuity	-	0.7321	73.21%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8820	88.20%
Carcinogenicity (trinary)	Non-required	0.6353	63.53%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8368	83.68%
Skin irritation	-	0.6451	64.51%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.6683	66.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.7537	75.37%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5486	54.86%
skin sensitisation	-	0.7620	76.20%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5392	53.92%
Acute Oral Toxicity (c)	III	0.6678	66.78%
Estrogen receptor binding	-	0.4948	49.48%
Androgen receptor binding	+	0.5279	52.79%
Thyroid receptor binding	+	0.6151	61.51%
Glucocorticoid receptor binding	-	0.5133	51.33%
Aromatase binding	-	0.5249	52.49%
PPAR gamma	-	0.6628	66.28%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.8736	87.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.83%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.76%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	91.94%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	90.32%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	87.95%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.85%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	86.98%	97.64%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.43%	96.61%
CHEMBL2581	P07339	Cathepsin D	85.71%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.63%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.01%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.81%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.21%	100.00%
CHEMBL3837	P07711	Cathepsin L	81.43%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.42%	98.75%

Plants that contains it

• Dendrobium nobile

Cross-Links

• PubChem: 42608199
• LOTUS: LTS0238402
• wikiData: Q105134423