(1R,4E,7S,8E,10R,11R,13R)-7-hydroxy-10-(hydroxymethyl)-4,8,11,15-tetramethylbicyclo[11.2.0]pentadeca-4,8,14-trien-6-one

Details

• Internal ID: 70825222-8f57-4f0f-b4e0-c7de51713538
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,4E,7S,8E,10R,11R,13R)-7-hydroxy-10-(hydroxymethyl)-4,8,11,15-tetramethylbicyclo[11.2.0]pentadeca-4,8,14-trien-6-one
• InChI: InChI=1S/C20H30O3/c1-12-5-6-18-14(3)9-16(18)8-13(2)17(11-21)10-15(4)20(23)19(22)7-12/h7,9-10,13,16-18,20-21,23H,5-6,8,11H2,1-4H3/b12-7+,15-10+/t13-,16-,17-,18+,20+/m1/s1
• InChI Key: QQYQHZUMKAJTAA-GRAMKAMDSA-N
• Popularity: 2 references 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): 57.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.43
• 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	+	0.9884	98.84%
Caco-2	+	0.7874	78.74%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7042	70.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5843	58.43%
BSEP inhibitior	-	0.6080	60.80%
P-glycoprotein inhibitior	-	0.7888	78.88%
P-glycoprotein substrate	-	0.6933	69.33%
CYP3A4 substrate	+	0.5831	58.31%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.5441	54.41%
CYP2C9 inhibition	-	0.6568	65.68%
CYP2C19 inhibition	-	0.7157	71.57%
CYP2D6 inhibition	-	0.7693	76.93%
CYP1A2 inhibition	+	0.5949	59.49%
CYP2C8 inhibition	-	0.7168	71.68%
CYP inhibitory promiscuity	-	0.8197	81.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6428	64.28%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.9744	97.44%
Skin irritation	-	0.6132	61.32%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5211	52.11%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.5991	59.91%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7838	78.38%
Acute Oral Toxicity (c)	III	0.6959	69.59%
Estrogen receptor binding	+	0.6043	60.43%
Androgen receptor binding	+	0.5777	57.77%
Thyroid receptor binding	+	0.5326	53.26%
Glucocorticoid receptor binding	+	0.8387	83.87%
Aromatase binding	-	0.6141	61.41%
PPAR gamma	-	0.6851	68.51%
Honey bee toxicity	-	0.9209	92.09%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9588	95.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.44%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.07%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.41%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.54%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.87%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	84.93%	95.93%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.32%	86.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.99%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.82%	89.00%

Plants that contains it

• Maprounea africana

Cross-Links

• PubChem: 162903381
• LOTUS: LTS0060869
• wikiData: Q105226145