(1S,3R,5R,7R)-3-(3-hydroxy-3-methylbutyl)-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,9-dione

Details

• Internal ID: 5bd333d7-f0f6-4d0b-b057-7597175e4a23
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,3R,5R,7R)-3-(3-hydroxy-3-methylbutyl)-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,9-dione
• InChI: InChI=1S/C29H46O3/c1-20(2)9-10-23-17-28(15-11-21(3)4)19-24(13-14-27(7,8)32)25(30)29(18-23,26(28)31)16-12-22(5)6/h9,11-12,23-24,32H,10,13-19H2,1-8H3/t23-,24-,28+,29-/m1/s1
• InChI Key: VKKJHXGCWDVDHA-VZTBDOQQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₃
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.34469533 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 7.15
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.6467	64.67%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8389	83.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8990	89.90%
OATP1B3 inhibitior	+	0.9619	96.19%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7324	73.24%
P-glycoprotein inhibitior	-	0.6092	60.92%
P-glycoprotein substrate	-	0.6520	65.20%
CYP3A4 substrate	+	0.5989	59.89%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.7048	70.48%
CYP2C9 inhibition	-	0.8668	86.68%
CYP2C19 inhibition	-	0.8552	85.52%
CYP2D6 inhibition	-	0.9543	95.43%
CYP1A2 inhibition	-	0.9454	94.54%
CYP2C8 inhibition	-	0.7671	76.71%
CYP inhibitory promiscuity	-	0.8928	89.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5739	57.39%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8068	80.68%
Skin irritation	-	0.5143	51.43%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3947	39.47%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5211	52.11%
skin sensitisation	+	0.5222	52.22%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7742	77.42%
Acute Oral Toxicity (c)	I	0.4326	43.26%
Estrogen receptor binding	+	0.8021	80.21%
Androgen receptor binding	+	0.5278	52.78%
Thyroid receptor binding	+	0.6207	62.07%
Glucocorticoid receptor binding	+	0.7220	72.20%
Aromatase binding	+	0.6457	64.57%
PPAR gamma	+	0.7693	76.93%
Honey bee toxicity	-	0.7522	75.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9916	99.16%

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	98.77%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.54%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.42%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.30%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.63%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.55%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.50%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.42%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.20%	93.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.01%	96.90%

Plants that contains it

• Dorstenia picta

Cross-Links

• PubChem: 162869304
• LOTUS: LTS0251281
• wikiData: Q105287824