7,7,12,16-Tetramethyl-15-(1,3,4-trihydroxy-6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

Details

• Internal ID: 7ac36b53-9f6c-4bec-a2d3-1685a2756e52
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 7,7,12,16-tetramethyl-15-(1,3,4-trihydroxy-6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
• InChI: InChI=1S/C30H48O4/c1-18(2)15-21(32)25(34)19(16-31)20-9-11-28(6)23-8-7-22-26(3,4)24(33)10-12-29(22)17-30(23,29)14-13-27(20,28)5/h15,19-23,25,31-32,34H,7-14,16-17H2,1-6H3
• InChI Key: PNFDZCPITVUTLG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.29
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9714	97.14%
Caco-2	-	0.6500	65.00%
Blood Brain Barrier	+	0.7135	71.35%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7804	78.04%
OATP2B1 inhibitior	-	0.7146	71.46%
OATP1B1 inhibitior	+	0.8659	86.59%
OATP1B3 inhibitior	+	0.8926	89.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6293	62.93%
BSEP inhibitior	+	0.6656	66.56%
P-glycoprotein inhibitior	-	0.5969	59.69%
P-glycoprotein substrate	-	0.6650	66.50%
CYP3A4 substrate	+	0.6315	63.15%
CYP2C9 substrate	-	0.8274	82.74%
CYP2D6 substrate	-	0.7990	79.90%
CYP3A4 inhibition	-	0.9274	92.74%
CYP2C9 inhibition	-	0.5685	56.85%
CYP2C19 inhibition	-	0.8532	85.32%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	-	0.8231	82.31%
CYP2C8 inhibition	-	0.6038	60.38%
CYP inhibitory promiscuity	-	0.8621	86.21%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7177	71.77%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9532	95.32%
Skin irritation	-	0.5838	58.38%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4606	46.06%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7169	71.69%
skin sensitisation	-	0.8359	83.59%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6709	67.09%
Acute Oral Toxicity (c)	III	0.6402	64.02%
Estrogen receptor binding	+	0.8035	80.35%
Androgen receptor binding	+	0.7689	76.89%
Thyroid receptor binding	+	0.6327	63.27%
Glucocorticoid receptor binding	+	0.6528	65.28%
Aromatase binding	+	0.7498	74.98%
PPAR gamma	+	0.5676	56.76%
Honey bee toxicity	-	0.7899	78.99%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9860	98.60%

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	96.64%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.49%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.87%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.37%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.83%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.88%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.01%	100.00%
CHEMBL204	P00734	Thrombin	80.37%	96.01%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.28%	100.00%

Plants that contains it

• Aglaia argentea

Cross-Links

• PubChem: 85109920
• LOTUS: LTS0276003
• wikiData: Q105211901