6-hydroxy-1-[2-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

Details

• Internal ID: dd9bde14-2d31-4315-8f71-5c0cf76a1220
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 6-hydroxy-1-[2-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
• InChI: InChI=1S/C29H48O3/c1-18-8-12-22-26(2,3)24(31)14-16-28(22,6)19(18)9-10-20-21(30)11-13-23-27(4,5)25(32)15-17-29(20,23)7/h19-20,22-25,31-32H,1,8-17H2,2-7H3
• InChI Key: DVVFWIFZKRQOJA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₃
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.36034539 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.32
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• AFA12468

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	-	0.5788	57.88%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7773	77.73%
OATP2B1 inhibitior	-	0.5884	58.84%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.4674	46.74%
P-glycoprotein inhibitior	-	0.5565	55.65%
P-glycoprotein substrate	-	0.9132	91.32%
CYP3A4 substrate	+	0.6389	63.89%
CYP2C9 substrate	-	0.8495	84.95%
CYP2D6 substrate	-	0.7671	76.71%
CYP3A4 inhibition	-	0.5772	57.72%
CYP2C9 inhibition	-	0.8799	87.99%
CYP2C19 inhibition	-	0.8207	82.07%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.9342	93.42%
CYP2C8 inhibition	-	0.8973	89.73%
CYP inhibitory promiscuity	-	0.7639	76.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6626	66.26%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.8820	88.20%
Skin irritation	+	0.5346	53.46%
Skin corrosion	-	0.9618	96.18%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3860	38.60%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6193	61.93%
skin sensitisation	+	0.5709	57.09%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7082	70.82%
Acute Oral Toxicity (c)	III	0.7301	73.01%
Estrogen receptor binding	+	0.7083	70.83%
Androgen receptor binding	+	0.6046	60.46%
Thyroid receptor binding	+	0.6456	64.56%
Glucocorticoid receptor binding	+	0.7693	76.93%
Aromatase binding	+	0.5388	53.88%
PPAR gamma	+	0.5201	52.01%
Honey bee toxicity	-	0.8512	85.12%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.99%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.06%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.16%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.20%	90.17%
CHEMBL1871	P10275	Androgen Receptor	85.62%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.27%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.40%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.18%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	82.24%	95.93%
CHEMBL4040	P28482	MAP kinase ERK2	81.45%	83.82%

Plants that contains it

• Lycopodium clavatum

Cross-Links

• PubChem: 14447049
• LOTUS: LTS0022637
• wikiData: Q104990376