[4,4,10,13,14-Pentamethyl-17-[5-(2-methylprop-1-enyl)oxolan-3-yl]-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate

Details

• Internal ID: bef6c109-886f-4f73-bf0a-f9112e124d4c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [4,4,10,13,14-pentamethyl-17-[5-(2-methylprop-1-enyl)oxolan-3-yl]-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
• InChI: InChI=1S/C32H48O4/c1-19(2)15-22-16-21(18-35-22)23-11-14-31(7)24-9-10-26-29(4,5)27(34)12-13-30(26,6)25(24)17-28(32(23,31)8)36-20(3)33/h9,15,21-23,25-26,28H,10-14,16-18H2,1-8H3
• InChI Key: GBWWXWBDOAISMH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₄
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.35526001 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 7.07
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	-	0.5565	55.65%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8757	87.57%
OATP2B1 inhibitior	-	0.8661	86.61%
OATP1B1 inhibitior	+	0.8225	82.25%
OATP1B3 inhibitior	+	0.8910	89.10%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9412	94.12%
P-glycoprotein inhibitior	+	0.8102	81.02%
P-glycoprotein substrate	-	0.6259	62.59%
CYP3A4 substrate	+	0.7084	70.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.7260	72.60%
CYP2C9 inhibition	-	0.7398	73.98%
CYP2C19 inhibition	-	0.7895	78.95%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.8280	82.80%
CYP2C8 inhibition	+	0.6550	65.50%
CYP inhibitory promiscuity	-	0.7302	73.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5678	56.78%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9306	93.06%
Skin irritation	-	0.6121	61.21%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4633	46.33%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5281	52.81%
skin sensitisation	-	0.8355	83.55%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6818	68.18%
Acute Oral Toxicity (c)	III	0.7005	70.05%
Estrogen receptor binding	+	0.8034	80.34%
Androgen receptor binding	+	0.7416	74.16%
Thyroid receptor binding	+	0.6227	62.27%
Glucocorticoid receptor binding	+	0.8812	88.12%
Aromatase binding	+	0.7940	79.40%
PPAR gamma	+	0.7098	70.98%
Honey bee toxicity	-	0.6295	62.95%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.92%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.84%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.14%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.99%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.88%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.77%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.36%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.72%	89.00%
CHEMBL5028	O14672	ADAM10	82.52%	97.50%

Plants that contains it

• Trichilia prieureana

Cross-Links

• PubChem: 14779739
• LOTUS: LTS0249495
• wikiData: Q105256220