Atlanticone D

Details

• Internal ID: e96803fd-0a6d-4f66-9348-13d06aea623b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2aR,3R,4aS,7aR,7bR)-2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,5,7,7a-hexahydrocyclobuta[e]inden-4-one
• InChI: InChI=1S/C15H24O4/c1-12(2)6-10-13(3)4-5-15(13,19)9(7-16)11(17)14(10,18)8-12/h9-10,16,18-19H,4-8H2,1-3H3/t9-,10+,13+,14-,15+/m0/s1
• InChI Key: PUIBQVQTYLGNIB-MGZPQWHJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• SCHEMBL31410823
• CHEBI:214084
• (2aR,3R,4aS,7aR,7bR)-2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,5,7,7a-hexahydrocyclobuta[e]inden-4-one
• InChI=1/C15H24O4/c1-12(2)6-10-13(3)4-5-15(13,19)9(7-16)11(17)14(10,18)8-12/h9-10,16,18-19H,4-8H2,1-3H3/t9-,10+,13+,14-,15+/m0/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9734	97.34%
Caco-2	+	0.6474	64.74%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7175	71.75%
OATP2B1 inhibitior	-	0.8399	83.99%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6464	64.64%
BSEP inhibitior	-	0.7160	71.60%
P-glycoprotein inhibitior	-	0.9268	92.68%
P-glycoprotein substrate	-	0.8188	81.88%
CYP3A4 substrate	+	0.5529	55.29%
CYP2C9 substrate	-	0.8472	84.72%
CYP2D6 substrate	-	0.8137	81.37%
CYP3A4 inhibition	-	0.8005	80.05%
CYP2C9 inhibition	-	0.6970	69.70%
CYP2C19 inhibition	-	0.8804	88.04%
CYP2D6 inhibition	-	0.9589	95.89%
CYP1A2 inhibition	-	0.7622	76.22%
CYP2C8 inhibition	-	0.9469	94.69%
CYP inhibitory promiscuity	-	0.9525	95.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7142	71.42%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.6537	65.37%
Skin irritation	-	0.5562	55.62%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6445	64.45%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6691	66.91%
skin sensitisation	-	0.8405	84.05%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5295	52.95%
Acute Oral Toxicity (c)	III	0.6858	68.58%
Estrogen receptor binding	-	0.5127	51.27%
Androgen receptor binding	+	0.7210	72.10%
Thyroid receptor binding	+	0.5185	51.85%
Glucocorticoid receptor binding	-	0.5108	51.08%
Aromatase binding	+	0.5595	55.95%
PPAR gamma	-	0.6166	61.66%
Honey bee toxicity	-	0.9211	92.11%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8593	85.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.04%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.82%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.52%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.54%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.51%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.23%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.12%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.11%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10923545
• LOTUS: LTS0273956
• wikiData: Q104664570