[7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol

Details

• Internal ID: c996e94c-e7cb-48fb-a3f3-1c536c53a6f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
• InChI: InChI=1S/C23H38O3/c1-20(2)25-14-19(26-20)21(3)11-12-23(5)16(13-21)8-9-17-18(23)7-6-10-22(17,4)15-24/h9,16,18-19,24H,6-8,10-15H2,1-5H3
• InChI Key: NHRGVCNVNSXKEO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈O₃
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.28209507 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.08
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.7156	71.56%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7169	71.69%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.8971	89.71%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.5933	59.33%
P-glycoprotein inhibitior	-	0.7198	71.98%
P-glycoprotein substrate	-	0.5983	59.83%
CYP3A4 substrate	+	0.6254	62.54%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.7788	77.88%
CYP3A4 inhibition	-	0.7790	77.90%
CYP2C9 inhibition	-	0.6527	65.27%
CYP2C19 inhibition	-	0.6913	69.13%
CYP2D6 inhibition	-	0.8871	88.71%
CYP1A2 inhibition	-	0.8583	85.83%
CYP2C8 inhibition	-	0.6591	65.91%
CYP inhibitory promiscuity	-	0.6476	64.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5098	50.98%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.9401	94.01%
Skin irritation	-	0.7828	78.28%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.6640	66.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.3592	35.92%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5212	52.12%
skin sensitisation	-	0.8238	82.38%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6178	61.78%
Acute Oral Toxicity (c)	III	0.5689	56.89%
Estrogen receptor binding	+	0.8952	89.52%
Androgen receptor binding	+	0.5726	57.26%
Thyroid receptor binding	+	0.8030	80.30%
Glucocorticoid receptor binding	+	0.8405	84.05%
Aromatase binding	+	0.6942	69.42%
PPAR gamma	-	0.5521	55.21%
Honey bee toxicity	-	0.8611	86.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9673	96.73%

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	96.95%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.39%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.97%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.04%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.77%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.18%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.93%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.43%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	85.42%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.90%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.82%	95.50%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.75%	88.81%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.43%	92.94%

Plants that contains it

• Hymenothrix glandulopubescens

Cross-Links

• PubChem: 163080221
• LOTUS: LTS0055364
• wikiData: Q105179554