Applanone D

Details

• Internal ID: 093aac7d-c69c-4973-83aa-fd36731ffa6b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,3S,5R,7S,10S,14R,15S,17R,18S)-15-acetyl-7,17-dihydroxy-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-13-one
• InChI: InChI=1S/C24H34O5/c1-12(25)13-9-18(28)23(6)22(13,5)17(27)10-15-21(4)8-7-16(26)20(2,3)14(21)11-19-24(15,23)29-19/h10,13-14,16,18-19,26,28H,7-9,11H2,1-6H3/t13-,14+,16+,18-,19+,21+,22+,23-,24-/m1/s1
• InChI Key: YZRRQQNUNMTEDB-BJLXDENQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 87.10 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.5473	54.73%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7353	73.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5647	56.47%
BSEP inhibitior	-	0.5133	51.33%
P-glycoprotein inhibitior	-	0.7439	74.39%
P-glycoprotein substrate	-	0.6969	69.69%
CYP3A4 substrate	+	0.6788	67.88%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.7149	71.49%
CYP2C9 inhibition	-	0.6943	69.43%
CYP2C19 inhibition	-	0.8411	84.11%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.6986	69.86%
CYP2C8 inhibition	-	0.6194	61.94%
CYP inhibitory promiscuity	-	0.9075	90.75%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5773	57.73%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9424	94.24%
Skin irritation	+	0.5108	51.08%
Skin corrosion	-	0.9225	92.25%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6015	60.15%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5334	53.34%
skin sensitisation	-	0.7381	73.81%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.6872	68.72%
Acute Oral Toxicity (c)	I	0.4314	43.14%
Estrogen receptor binding	+	0.7295	72.95%
Androgen receptor binding	+	0.7204	72.04%
Thyroid receptor binding	+	0.6824	68.24%
Glucocorticoid receptor binding	+	0.8042	80.42%
Aromatase binding	+	0.7091	70.91%
PPAR gamma	+	0.6258	62.58%
Honey bee toxicity	-	0.8481	84.81%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9915	99.15%

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	96.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.85%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.70%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.65%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.97%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.84%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.52%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.51%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	85.30%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.66%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.61%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682352
• LOTUS: LTS0032574
• wikiData: Q105369431