+)-(2R,4S,5R,8R)-4-deacetyl-botryenalol

Details

• Internal ID: ee6213fa-aa29-4b20-8f55-36bd07286fe0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde
• SMILES (Canonical): CC1CC(C2C(=C1C=O)C(CC2(C)C)(C)CO)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@H]2C(=C1C=O)[C@](CC2(C)C)(C)CO)O
• InChI: InChI=1S/C15H24O3/c1-9-5-11(18)13-12(10(9)6-16)15(4,8-17)7-14(13,2)3/h6,9,11,13,17-18H,5,7-8H2,1-4H3/t9-,11+,13+,15+/m1/s1
• InChI Key: WMLLMRZLZKFVSY-XECBFPEOSA-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): 57.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.6772	67.72%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7577	75.77%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.8798	87.98%
OATP1B3 inhibitior	+	0.9620	96.20%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9186	91.86%
P-glycoprotein inhibitior	-	0.9322	93.22%
P-glycoprotein substrate	-	0.8043	80.43%
CYP3A4 substrate	+	0.5451	54.51%
CYP2C9 substrate	-	0.8094	80.94%
CYP2D6 substrate	-	0.8474	84.74%
CYP3A4 inhibition	-	0.8520	85.20%
CYP2C9 inhibition	-	0.8396	83.96%
CYP2C19 inhibition	-	0.8701	87.01%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.8717	87.17%
CYP2C8 inhibition	-	0.9312	93.12%
CYP inhibitory promiscuity	-	0.7226	72.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.5645	56.45%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.7959	79.59%
Skin irritation	-	0.6774	67.74%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4642	46.42%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5525	55.25%
skin sensitisation	-	0.6197	61.97%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5423	54.23%
Acute Oral Toxicity (c)	III	0.7028	70.28%
Estrogen receptor binding	-	0.7112	71.12%
Androgen receptor binding	+	0.5617	56.17%
Thyroid receptor binding	+	0.5851	58.51%
Glucocorticoid receptor binding	-	0.6770	67.70%
Aromatase binding	-	0.7305	73.05%
PPAR gamma	-	0.7555	75.55%
Honey bee toxicity	-	0.6992	69.92%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9143	91.43%

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	96.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.96%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.24%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.49%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.44%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.55%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.82%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.93%	96.95%
CHEMBL2581	P07339	Cathepsin D	81.45%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684673
• LOTUS: LTS0152563
• wikiData: Q105308657