Roussoellol A

Details

• Internal ID: faa3c600-c9b0-49c2-8dd5-656cd8a7ce18
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1S,3S,5S,9E,13R,15S,16R)-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-diene-5,13-diol
• SMILES (Canonical): CC1CC2(C3C1CC4(CC(C(=C4CC=C3CO2)C(C)C)O)C)O
• SMILES (Isomeric): C[C@H]1C[C@@]2([C@@H]/3[C@H]1C[C@]4(C[C@@H](C(=C4C/C=C3/CO2)C(C)C)O)C)O
• InChI: InChI=1S/C20H30O3/c1-11(2)17-15-6-5-13-10-23-20(22)7-12(3)14(18(13)20)8-19(15,4)9-16(17)21/h5,11-12,14,16,18,21-22H,6-10H2,1-4H3/b13-5-/t12-,14-,16-,18-,19-,20+/m0/s1
• InChI Key: RKLYWUQMYTUNBI-LZBUXXAVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.7611	76.11%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6833	68.33%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.9699	96.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5975	59.75%
P-glycoprotein inhibitior	-	0.8725	87.25%
P-glycoprotein substrate	-	0.5858	58.58%
CYP3A4 substrate	+	0.6059	60.59%
CYP2C9 substrate	-	0.6145	61.45%
CYP2D6 substrate	-	0.7745	77.45%
CYP3A4 inhibition	-	0.7971	79.71%
CYP2C9 inhibition	-	0.8569	85.69%
CYP2C19 inhibition	-	0.8576	85.76%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.7479	74.79%
CYP2C8 inhibition	-	0.7764	77.64%
CYP inhibitory promiscuity	-	0.8382	83.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5176	51.76%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9456	94.56%
Skin irritation	-	0.6271	62.71%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.5715	57.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.5089	50.89%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.7074	70.74%
skin sensitisation	-	0.7166	71.66%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7503	75.03%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5462	54.62%
Acute Oral Toxicity (c)	III	0.5708	57.08%
Estrogen receptor binding	+	0.6328	63.28%
Androgen receptor binding	+	0.6031	60.31%
Thyroid receptor binding	+	0.7329	73.29%
Glucocorticoid receptor binding	+	0.6886	68.86%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6191	61.91%
Honey bee toxicity	-	0.7407	74.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9745	97.45%

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	96.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.80%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.85%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.19%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.88%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.11%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.09%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71726010
• LOTUS: LTS0058942
• wikiData: Q75068404