Phlebiakauranol aldehyde

Details

• Internal ID: d7109d94-4b22-499c-80cb-137823a9297c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4R,9R,10R,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde
• InChI: InChI=1S/C20H30O6/c1-15(2)6-4-7-16(3)12(15)5-8-17-9-18(24,11-21)19(25,10-17)13(22)14(23)20(16,17)26/h11-13,22,24-26H,4-10H2,1-3H3/t12-,13+,16-,17-,18+,19-,20+/m1/s1
• InChI Key: YRNWJHCNUMMHJM-MSSXRYPISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₆
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.20423867 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.73
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9536	95.36%
Caco-2	+	0.4879	48.79%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7155	71.55%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8718	87.18%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8321	83.21%
BSEP inhibitior	+	0.5613	56.13%
P-glycoprotein inhibitior	-	0.8368	83.68%
P-glycoprotein substrate	-	0.8327	83.27%
CYP3A4 substrate	+	0.6492	64.92%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8001	80.01%
CYP3A4 inhibition	-	0.7769	77.69%
CYP2C9 inhibition	-	0.7632	76.32%
CYP2C19 inhibition	-	0.7716	77.16%
CYP2D6 inhibition	-	0.9622	96.22%
CYP1A2 inhibition	-	0.7554	75.54%
CYP2C8 inhibition	-	0.7359	73.59%
CYP inhibitory promiscuity	-	0.9837	98.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6920	69.20%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9392	93.92%
Skin irritation	+	0.5466	54.66%
Skin corrosion	-	0.9020	90.20%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5276	52.76%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5334	53.34%
skin sensitisation	-	0.8024	80.24%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.5809	58.09%
Acute Oral Toxicity (c)	III	0.3524	35.24%
Estrogen receptor binding	+	0.8066	80.66%
Androgen receptor binding	+	0.7463	74.63%
Thyroid receptor binding	+	0.6393	63.93%
Glucocorticoid receptor binding	+	0.6887	68.87%
Aromatase binding	+	0.7015	70.15%
PPAR gamma	-	0.7197	71.97%
Honey bee toxicity	-	0.8576	85.76%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9783	97.83%

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	96.26%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.65%	95.56%
CHEMBL1871	P10275	Androgen Receptor	92.54%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.70%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.87%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.71%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	84.95%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.90%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	83.77%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.37%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	83.32%	97.05%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.11%	99.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.96%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.35%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589298
• LOTUS: LTS0024777
• wikiData: Q105352918