19-Hydroxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosan-8-one

Details

• Internal ID: 88aa3d09-ce9d-4748-902c-bd72a8251037
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 19-hydroxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosan-8-one
• InChI: InChI=1S/C30H48O3/c1-25(2)18-10-13-27(5)17-30-20(9-8-19(27)28(18,6)14-11-22(25)31)29(7)15-12-23(32)26(3,4)21(29)16-24(30)33-30/h18-21,23-24,32H,8-17H2,1-7H3
• InChI Key: WJQPKWTTWYJTHP-UHFFFAOYSA-N
• Popularity: 2 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): 49.80 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 6.56
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	-	0.6048	60.48%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7042	70.42%
OATP2B1 inhibitior	-	0.7086	70.86%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.7426	74.26%
P-glycoprotein inhibitior	-	0.5725	57.25%
P-glycoprotein substrate	-	0.8378	83.78%
CYP3A4 substrate	+	0.6595	65.95%
CYP2C9 substrate	+	0.5528	55.28%
CYP2D6 substrate	-	0.7710	77.10%
CYP3A4 inhibition	-	0.6206	62.06%
CYP2C9 inhibition	-	0.5586	55.86%
CYP2C19 inhibition	-	0.7132	71.32%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.6906	69.06%
CYP2C8 inhibition	-	0.6650	66.50%
CYP inhibitory promiscuity	-	0.9688	96.88%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6824	68.24%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9075	90.75%
Skin irritation	-	0.5306	53.06%
Skin corrosion	-	0.9131	91.31%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5066	50.66%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.6562	65.62%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7096	70.96%
Acute Oral Toxicity (c)	III	0.6188	61.88%
Estrogen receptor binding	+	0.7218	72.18%
Androgen receptor binding	+	0.6158	61.58%
Thyroid receptor binding	+	0.6811	68.11%
Glucocorticoid receptor binding	+	0.7409	74.09%
Aromatase binding	+	0.6650	66.50%
PPAR gamma	+	0.6141	61.41%
Honey bee toxicity	-	0.7677	76.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9470	94.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	93.11%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.47%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.26%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.13%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	82.91%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.08%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	81.90%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	81.29%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.67%	97.25%

Plants that contains it

• Picea jezoensis

Cross-Links

• PubChem: 73119123
• LOTUS: LTS0187849
• wikiData: Q105307002