11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14b-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one

Details

• Internal ID: 61d12ce7-63bc-48ed-8582-fe539c265e74
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14b-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one
• InChI: InChI=1S/C30H50O2/c1-20-23(32)10-13-28(5)21-9-12-30(7)24-18-25(2,19-31)14-15-26(24,3)16-17-29(30,6)22(21)8-11-27(20,28)4/h20-22,24,31H,8-19H2,1-7H3
• InChI Key: OAEAHZDADPANGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 7.43
• H-Bond Acceptor: 2
• 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	+	0.9964	99.64%
Caco-2	-	0.5129	51.29%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7658	76.58%
OATP2B1 inhibitior	-	0.7204	72.04%
OATP1B1 inhibitior	+	0.9144	91.44%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6436	64.36%
BSEP inhibitior	+	0.8175	81.75%
P-glycoprotein inhibitior	-	0.6665	66.65%
P-glycoprotein substrate	-	0.8101	81.01%
CYP3A4 substrate	+	0.6541	65.41%
CYP2C9 substrate	-	0.8190	81.90%
CYP2D6 substrate	-	0.7841	78.41%
CYP3A4 inhibition	-	0.7015	70.15%
CYP2C9 inhibition	-	0.5181	51.81%
CYP2C19 inhibition	-	0.8093	80.93%
CYP2D6 inhibition	-	0.9546	95.46%
CYP1A2 inhibition	+	0.5346	53.46%
CYP2C8 inhibition	-	0.7234	72.34%
CYP inhibitory promiscuity	-	0.9209	92.09%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6738	67.38%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.9213	92.13%
Skin irritation	-	0.7024	70.24%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.7528	75.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4045	40.45%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6138	61.38%
skin sensitisation	-	0.7075	70.75%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6282	62.82%
Acute Oral Toxicity (c)	III	0.8145	81.45%
Estrogen receptor binding	+	0.7673	76.73%
Androgen receptor binding	+	0.7055	70.55%
Thyroid receptor binding	+	0.5938	59.38%
Glucocorticoid receptor binding	+	0.7644	76.44%
Aromatase binding	+	0.7703	77.03%
PPAR gamma	+	0.5321	53.21%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9184	91.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.41%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.01%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.08%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.71%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.93%	92.94%
CHEMBL2581	P07339	Cathepsin D	86.28%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.28%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	83.22%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.53%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.28%	86.33%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.62%	86.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.51%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.13%	95.50%

Plants that contains it

• Reissantia buchananii

Cross-Links

• PubChem: 162853081
• LOTUS: LTS0006078
• wikiData: Q105188632