methyl 2-(7-formyl-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetate

Details

• Internal ID: a9253f24-92af-4134-90c2-f7b53830d0b3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl 2-(7-formyl-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetate
• SMILES (Canonical): CC1(CCCC2(C1CC=C(C23CCC(O3)(C)CC(=O)OC)C=O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C(C23CCC(O3)(C)CC(=O)OC)C=O)C)C
• InChI: InChI=1S/C21H32O4/c1-18(2)9-6-10-20(4)16(18)8-7-15(14-22)21(20)12-11-19(3,25-21)13-17(23)24-5/h7,14,16H,6,8-13H2,1-5H3
• InChI Key: OGEKQEVIKZDKAA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.22
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.7332	73.32%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6360	63.60%
OATP2B1 inhibitior	-	0.8644	86.44%
OATP1B1 inhibitior	+	0.7698	76.98%
OATP1B3 inhibitior	+	0.9001	90.01%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7204	72.04%
P-glycoprotein inhibitior	-	0.4418	44.18%
P-glycoprotein substrate	-	0.8006	80.06%
CYP3A4 substrate	+	0.6406	64.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8956	89.56%
CYP3A4 inhibition	-	0.7335	73.35%
CYP2C9 inhibition	-	0.6306	63.06%
CYP2C19 inhibition	-	0.6907	69.07%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.7636	76.36%
CYP2C8 inhibition	+	0.6285	62.85%
CYP inhibitory promiscuity	-	0.6205	62.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6184	61.84%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.8787	87.87%
Skin irritation	-	0.7268	72.68%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8374	83.74%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6459	64.59%
skin sensitisation	-	0.7278	72.78%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6915	69.15%
Acute Oral Toxicity (c)	III	0.5875	58.75%
Estrogen receptor binding	+	0.8527	85.27%
Androgen receptor binding	+	0.6235	62.35%
Thyroid receptor binding	+	0.7825	78.25%
Glucocorticoid receptor binding	+	0.7364	73.64%
Aromatase binding	+	0.8130	81.30%
PPAR gamma	+	0.6796	67.96%
Honey bee toxicity	-	0.9190	91.90%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9928	99.28%

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	96.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.74%	83.82%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.97%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.18%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.11%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.85%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.90%	95.50%
CHEMBL5028	O14672	ADAM10	80.21%	97.50%

Plants that contains it

• Chrysoma pauciflosculosa

Cross-Links

• PubChem: 163032113
• LOTUS: LTS0045198
• wikiData: Q105191562