Aspergiloid D

Details

• Internal ID: ecf768ce-1541-4562-b22c-69d2976c4fa0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,2R,4aS,4bR,5R,8aS,9S)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5,9-triol
• InChI: InChI=1S/C20H32O3/c1-6-19(4)10-7-13-12(17(19)23)11-14(21)16-18(2,3)9-8-15(22)20(13,16)5/h6,11,13-17,21-23H,1,7-10H2,2-5H3/t13-,14-,15+,16-,17+,19-,20-/m0/s1
• InChI Key: OYKNTSVOOWIRJG-SEMYFXIOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• Rel-Aspergiloid D
• CHEMBL1952038

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.5345	53.45%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6144	61.44%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8739	87.39%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7447	74.47%
P-glycoprotein inhibitior	-	0.8475	84.75%
P-glycoprotein substrate	-	0.7786	77.86%
CYP3A4 substrate	+	0.5764	57.64%
CYP2C9 substrate	-	0.6499	64.99%
CYP2D6 substrate	-	0.6843	68.43%
CYP3A4 inhibition	-	0.8274	82.74%
CYP2C9 inhibition	-	0.8781	87.81%
CYP2C19 inhibition	-	0.8042	80.42%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	-	0.8783	87.83%
CYP2C8 inhibition	-	0.7948	79.48%
CYP inhibitory promiscuity	-	0.7677	76.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6081	60.81%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9626	96.26%
Skin irritation	+	0.5149	51.49%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4426	44.26%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6720	67.20%
skin sensitisation	+	0.5608	56.08%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6229	62.29%
Acute Oral Toxicity (c)	III	0.7796	77.96%
Estrogen receptor binding	+	0.6883	68.83%
Androgen receptor binding	+	0.5342	53.42%
Thyroid receptor binding	+	0.6783	67.83%
Glucocorticoid receptor binding	+	0.7452	74.52%
Aromatase binding	-	0.5995	59.95%
PPAR gamma	-	0.6164	61.64%
Honey bee toxicity	-	0.8308	83.08%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9880	98.80%

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	94.11%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.21%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.44%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.70%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.73%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	85.19%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.03%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	84.99%	99.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.69%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.65%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57333712
• LOTUS: LTS0064235
• wikiData: Q77493359