Aspergiloid C

Details

• Internal ID: efca0d12-f2ff-4a2e-ad83-084254d36214
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4R,4aS,10S,10aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4,10-diol
• InChI: InChI=1S/C20H28O2/c1-6-13-12(2)7-8-15-14(13)11-16(21)18-19(3,4)10-9-17(22)20(15,18)5/h6-8,16-18,21-22H,1,9-11H2,2-5H3/t16-,17+,18-,20-/m0/s1
• InChI Key: SXPGGKMOOGHQJR-DMUMMCEESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.7651	76.51%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6297	62.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.9153	91.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7901	79.01%
P-glycoprotein inhibitior	-	0.8816	88.16%
P-glycoprotein substrate	-	0.7148	71.48%
CYP3A4 substrate	+	0.5956	59.56%
CYP2C9 substrate	-	0.5378	53.78%
CYP2D6 substrate	-	0.6570	65.70%
CYP3A4 inhibition	-	0.8128	81.28%
CYP2C9 inhibition	-	0.8821	88.21%
CYP2C19 inhibition	-	0.5804	58.04%
CYP2D6 inhibition	-	0.9098	90.98%
CYP1A2 inhibition	+	0.6812	68.12%
CYP2C8 inhibition	-	0.6089	60.89%
CYP inhibitory promiscuity	-	0.7301	73.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6911	69.11%
Carcinogenicity (trinary)	Non-required	0.6174	61.74%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9834	98.34%
Skin irritation	-	0.5431	54.31%
Skin corrosion	-	0.8959	89.59%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7418	74.18%
Micronuclear	-	0.9341	93.41%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	+	0.5108	51.08%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8042	80.42%
Acute Oral Toxicity (c)	III	0.8310	83.10%
Estrogen receptor binding	+	0.5716	57.16%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7025	70.25%
Glucocorticoid receptor binding	+	0.5471	54.71%
Aromatase binding	+	0.6301	63.01%
PPAR gamma	+	0.6628	66.28%
Honey bee toxicity	-	0.8124	81.24%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9927	99.27%

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	93.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.55%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.19%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.54%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.00%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.88%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.11%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.43%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584877
• LOTUS: LTS0228493
• wikiData: Q77377339