Desacetylscalaradial

Details

• Internal ID: bc969c08-b098-49fc-90f0-7e82d18938b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
• IUPAC Name: (1R,4aS,4bR,6aS,10aS,10bR,12S,12aS)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde
• InChI: InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16(14-26)17(15-27)25(19,5)21(28)13-20(23)24/h7,14-15,17-21,28H,6,8-13H2,1-5H3/t17-,18-,19-,20+,21-,23-,24-,25+/m0/s1
• InChI Key: RZKMKRDUWZVLSO-MQHLBGOHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₃
• Molecular Weight: 386.60 g/mol
• Exact Mass: 386.28209507 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.97
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Desacetylscalaradial
• 12-deacetylscalaradial
• CHEMBL520385
• DTXSID80998532
• 12-Hydroxy-4b,7,7,10a,12a-pentamethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-1,2-dicarbaldehyde
• D-Homoandrost-16-ene-17,17a-dicarboxaldehyde, 12-hydroxy-4,4,8-trimethyl-, (5alpha,12alpha,17abeta)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.5309	53.09%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8225	82.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8539	85.39%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.8522	85.22%
P-glycoprotein inhibitior	-	0.5831	58.31%
P-glycoprotein substrate	-	0.8228	82.28%
CYP3A4 substrate	+	0.6421	64.21%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.6762	67.62%
CYP2C9 inhibition	-	0.8502	85.02%
CYP2C19 inhibition	-	0.8611	86.11%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	-	0.9294	92.94%
CYP2C8 inhibition	-	0.6271	62.71%
CYP inhibitory promiscuity	-	0.9032	90.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5913	59.13%
Eye corrosion	-	0.9945	99.45%
Eye irritation	-	0.9657	96.57%
Skin irritation	+	0.6763	67.63%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	-	0.9064	90.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7264	72.64%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.5929	59.29%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4871	48.71%
Acute Oral Toxicity (c)	III	0.7231	72.31%
Estrogen receptor binding	+	0.8278	82.78%
Androgen receptor binding	+	0.5595	55.95%
Thyroid receptor binding	+	0.6795	67.95%
Glucocorticoid receptor binding	+	0.7384	73.84%
Aromatase binding	+	0.6991	69.91%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8527	85.27%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9925	99.25%

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	94.52%	91.11%
CHEMBL1871	P10275	Androgen Receptor	93.04%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.68%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.46%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.54%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.62%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.26%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 196021
• LOTUS: LTS0217581
• wikiData: Q82991161