(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

Details

• Internal ID: c3e3b57d-e080-4b40-8884-c948edf15995
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• InChI: InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17?,19-,20-/m1/s1
• InChI Key: NFWKVWVWBFBAOV-IPNZSQQUSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₇O₂-
• Molecular Weight: 299.40 g/mol
• Exact Mass: 299.201105100 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.8110	81.10%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5279	52.79%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7895	78.95%
P-glycoprotein inhibitior	-	0.8317	83.17%
P-glycoprotein substrate	-	0.6846	68.46%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	+	0.6012	60.12%
CYP2D6 substrate	-	0.8232	82.32%
CYP3A4 inhibition	-	0.9394	93.94%
CYP2C9 inhibition	-	0.8047	80.47%
CYP2C19 inhibition	+	0.5293	52.93%
CYP2D6 inhibition	-	0.8551	85.51%
CYP1A2 inhibition	-	0.7531	75.31%
CYP2C8 inhibition	-	0.7471	74.71%
CYP inhibitory promiscuity	-	0.9183	91.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7111	71.11%
Carcinogenicity (trinary)	Non-required	0.6259	62.59%
Eye corrosion	-	0.9411	94.11%
Eye irritation	-	0.8837	88.37%
Skin irritation	-	0.7016	70.16%
Skin corrosion	-	0.9754	97.54%
Ames mutagenesis	-	0.7644	76.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.4437	44.37%
Micronuclear	-	0.9241	92.41%
Hepatotoxicity	-	0.6532	65.32%
skin sensitisation	-	0.9436	94.36%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.9277	92.77%
Acute Oral Toxicity (c)	III	0.7199	71.99%
Estrogen receptor binding	-	0.4744	47.44%
Androgen receptor binding	+	0.5208	52.08%
Thyroid receptor binding	+	0.6653	66.53%
Glucocorticoid receptor binding	-	0.5074	50.74%
Aromatase binding	+	0.5438	54.38%
PPAR gamma	+	0.8090	80.90%
Honey bee toxicity	-	0.8438	84.38%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.28%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.14%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.40%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.34%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.18%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.60%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.43%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.29%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.62%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.98%	91.19%
CHEMBL268	P43235	Cathepsin K	82.34%	96.85%
CHEMBL226	P30542	Adenosine A1 receptor	80.79%	95.93%
CHEMBL4444	P04070	Vitamin K-dependent protein C	80.71%	93.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.54%	94.80%

Plants that contains it

• Liquidambar orientalis

Cross-Links

• PubChem: 25203731
• NPASS: NPC241408