11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-1,3-dione

Details

• Internal ID: abd834f1-1ae9-4665-a624-718703d9bc09
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-1,3-dione
• InChI: InChI=1S/C30H48O3/c1-19-20(32)16-21(33)24-27(19,4)9-8-22-28(24,5)13-15-30(7)23-17-25(2,18-31)10-11-26(23,3)12-14-29(22,30)6/h19,22-24,31H,8-18H2,1-7H3
• InChI Key: JYGCOWYDBGRILN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 6.61
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	-	0.5273	52.73%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8542	85.42%
OATP2B1 inhibitior	-	0.7215	72.15%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6361	63.61%
BSEP inhibitior	+	0.8480	84.80%
P-glycoprotein inhibitior	-	0.5948	59.48%
P-glycoprotein substrate	-	0.8035	80.35%
CYP3A4 substrate	+	0.6726	67.26%
CYP2C9 substrate	-	0.8135	81.35%
CYP2D6 substrate	-	0.7956	79.56%
CYP3A4 inhibition	-	0.6474	64.74%
CYP2C9 inhibition	-	0.6317	63.17%
CYP2C19 inhibition	-	0.8239	82.39%
CYP2D6 inhibition	-	0.9597	95.97%
CYP1A2 inhibition	-	0.7087	70.87%
CYP2C8 inhibition	-	0.8242	82.42%
CYP inhibitory promiscuity	-	0.9549	95.49%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6318	63.18%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9258	92.58%
Skin irritation	-	0.6875	68.75%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7179	71.79%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6686	66.86%
skin sensitisation	-	0.8757	87.57%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6382	63.82%
Acute Oral Toxicity (c)	III	0.6052	60.52%
Estrogen receptor binding	+	0.7815	78.15%
Androgen receptor binding	+	0.6753	67.53%
Thyroid receptor binding	+	0.6559	65.59%
Glucocorticoid receptor binding	+	0.7670	76.70%
Aromatase binding	+	0.7451	74.51%
PPAR gamma	+	0.5926	59.26%
Honey bee toxicity	-	0.8358	83.58%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9573	95.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.58%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.61%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.87%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.54%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.50%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.94%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.31%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.33%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	81.41%	94.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.00%	96.38%

Plants that contains it

• Crossopetalum parviflorum

Cross-Links

• PubChem: 162952355
• LOTUS: LTS0052053
• wikiData: Q105136983