Rhodomolin A

Details

• Internal ID: e282803f-a71c-40e2-aa52-020660d9c719
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,3R,4R,6R,7S,8R,10S,13R,14R,16R)-7-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
• InChI: InChI=1S/C21H34O6/c1-10-11-6-7-12-16(23)20(11,9-19(12,4)25)8-13(22)21(26)14(10)15(27-5)17(24)18(21,2)3/h11-17,22-26H,1,6-9H2,2-5H3/t11-,12+,13+,14+,15-,16+,17-,19+,20-,21+/m0/s1
• InChI Key: LVTNTYUMDOSYCN-UNXWYAAGSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₆
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.23553880 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.60
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

• CHEMBL464146

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9637	96.37%
Caco-2	-	0.7825	78.25%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5069	50.69%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.8660	86.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	-	0.9437	94.37%
P-glycoprotein inhibitior	-	0.8492	84.92%
P-glycoprotein substrate	-	0.7467	74.67%
CYP3A4 substrate	+	0.6541	65.41%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.7710	77.10%
CYP3A4 inhibition	-	0.8244	82.44%
CYP2C9 inhibition	+	0.5433	54.33%
CYP2C19 inhibition	-	0.5205	52.05%
CYP2D6 inhibition	-	0.9316	93.16%
CYP1A2 inhibition	-	0.6212	62.12%
CYP2C8 inhibition	-	0.6793	67.93%
CYP inhibitory promiscuity	-	0.9270	92.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6677	66.77%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9223	92.23%
Skin irritation	-	0.5429	54.29%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4618	46.18%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5301	53.01%
skin sensitisation	-	0.7442	74.42%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.5699	56.99%
Acute Oral Toxicity (c)	I	0.3166	31.66%
Estrogen receptor binding	+	0.8044	80.44%
Androgen receptor binding	+	0.6948	69.48%
Thyroid receptor binding	+	0.6844	68.44%
Glucocorticoid receptor binding	+	0.7713	77.13%
Aromatase binding	+	0.7342	73.42%
PPAR gamma	+	0.5831	58.31%
Honey bee toxicity	-	0.7650	76.50%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9771	97.71%

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	95.74%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.64%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.75%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.31%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.81%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.38%	90.17%
CHEMBL1871	P10275	Androgen Receptor	85.33%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.76%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.23%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.36%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.94%	91.11%

Plants that contains it

• Rhododendron catawbiense
• Rhododendron molle

Cross-Links

• PubChem: 11292000
• LOTUS: LTS0160145
• wikiData: Q105158063