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

Details

• Internal ID: 04871eb1-8c29-413d-a615-4386f1da5b39
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-(7-formyl-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetic acid
• SMILES (Canonical): CC1(CCCC2(C1CC=C(C23CCC(O3)(C)CC(=O)O)C=O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C(C23CCC(O3)(C)CC(=O)O)C=O)C)C
• InChI: InChI=1S/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)
• InChI Key: ATEDUZJBBLDWGB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	+	0.6625	66.25%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6668	66.68%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.7673	76.73%
OATP1B3 inhibitior	+	0.8983	89.83%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6012	60.12%
P-glycoprotein inhibitior	-	0.7427	74.27%
P-glycoprotein substrate	-	0.8819	88.19%
CYP3A4 substrate	+	0.5824	58.24%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.9000	90.00%
CYP3A4 inhibition	-	0.6825	68.25%
CYP2C9 inhibition	-	0.7915	79.15%
CYP2C19 inhibition	-	0.8257	82.57%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.7924	79.24%
CYP2C8 inhibition	+	0.5492	54.92%
CYP inhibitory promiscuity	-	0.8488	84.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6067	60.67%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9127	91.27%
Skin irritation	+	0.4925	49.25%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3628	36.28%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.6695	66.95%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8065	80.65%
Acute Oral Toxicity (c)	III	0.5175	51.75%
Estrogen receptor binding	+	0.8714	87.14%
Androgen receptor binding	+	0.6070	60.70%
Thyroid receptor binding	+	0.7114	71.14%
Glucocorticoid receptor binding	+	0.6024	60.24%
Aromatase binding	+	0.7556	75.56%
PPAR gamma	+	0.7157	71.57%
Honey bee toxicity	-	0.9594	95.94%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	95.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.97%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.04%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	84.71%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.29%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.72%	100.00%

Plants that contains it

• Chrysoma pauciflosculosa

Cross-Links

• PubChem: 5088768
• LOTUS: LTS0019825
• wikiData: Q104918346