[1-(4b-methyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-2-yl)-8,12-dimethyl-4-methylidenetetradecan-7-yl] acetate

Details

• Internal ID: 7aab5cea-d128-4f82-ac28-3f0979a40cb4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [1-(4b-methyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-2-yl)-8,12-dimethyl-4-methylidenetetradecan-7-yl] acetate
• SMILES (Canonical): CCC(C)CCCC(C)C(CCC(=C)CCCC1CCC2C(C1)CCC3C2(C=CC=C3)C)OC(=O)C
• SMILES (Isomeric): CCC(C)CCCC(C)C(CCC(=C)CCCC1CCC2C(C1)CCC3C2(C=CC=C3)C)OC(=O)C
• InChI: InChI=1S/C34H56O2/c1-7-25(2)12-10-14-27(4)33(36-28(5)35)22-17-26(3)13-11-15-29-18-21-32-30(24-29)19-20-31-16-8-9-23-34(31,32)6/h8-9,16,23,25,27,29-33H,3,7,10-15,17-22,24H2,1-2,4-6H3
• InChI Key: XWCNXBQJYJSKCM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₆O₂
• Molecular Weight: 496.80 g/mol
• Exact Mass: 496.42803102 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 12.50
• Atomic LogP (AlogP): 9.85
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 14

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	-	0.7066	70.66%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.5983	59.83%
OATP2B1 inhibitior	-	0.5759	57.59%
OATP1B1 inhibitior	+	0.8522	85.22%
OATP1B3 inhibitior	+	0.9301	93.01%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9545	95.45%
P-glycoprotein inhibitior	+	0.6922	69.22%
P-glycoprotein substrate	+	0.6490	64.90%
CYP3A4 substrate	+	0.7163	71.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.5797	57.97%
CYP2C9 inhibition	-	0.6814	68.14%
CYP2C19 inhibition	+	0.6814	68.14%
CYP2D6 inhibition	-	0.9096	90.96%
CYP1A2 inhibition	-	0.7230	72.30%
CYP2C8 inhibition	+	0.6261	62.61%
CYP inhibitory promiscuity	+	0.5264	52.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5164	51.64%
Eye corrosion	-	0.9609	96.09%
Eye irritation	-	0.9234	92.34%
Skin irritation	-	0.7029	70.29%
Skin corrosion	-	0.9905	99.05%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8518	85.18%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5929	59.29%
skin sensitisation	+	0.6812	68.12%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6662	66.62%
Acute Oral Toxicity (c)	III	0.8996	89.96%
Estrogen receptor binding	+	0.6857	68.57%
Androgen receptor binding	+	0.6347	63.47%
Thyroid receptor binding	-	0.5587	55.87%
Glucocorticoid receptor binding	+	0.6206	62.06%
Aromatase binding	-	0.5177	51.77%
PPAR gamma	-	0.5231	52.31%
Honey bee toxicity	-	0.6701	67.01%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6845	68.45%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.53%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.87%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.40%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.70%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.15%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.99%	95.89%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	89.96%	94.97%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.79%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.11%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.85%	97.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.10%	98.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.25%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.98%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.77%	98.05%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.18%	97.53%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.17%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.14%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.27%	97.21%
CHEMBL2514	O95665	Neurotensin receptor 2	81.24%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.84%	89.50%
CHEMBL3837	P07711	Cathepsin L	80.46%	96.61%

Plants that contains it

• Gongronemopsis tenacissima

Cross-Links

• PubChem: 163001424
• LOTUS: LTS0053457
• wikiData: Q105343304