16-Hydroxy-17-(5-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Details

• Internal ID: ebe7b651-c4ec-4e8e-9de8-342585559dfa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 16-hydroxy-17-(5-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• InChI: InChI=1S/C30H48O3/c1-18(2)22(31)11-9-19(3)26-23(32)17-30(8)21-10-12-24-27(4,5)25(33)14-15-28(24,6)20(21)13-16-29(26,30)7/h10,19-20,22-24,26,31-32H,1,9,11-17H2,2-8H3
• InChI Key: ZTTLEOUJUZYDTO-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): 57.50 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.48
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5509	55.09%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7735	77.35%
OATP2B1 inhibitior	-	0.7168	71.68%
OATP1B1 inhibitior	+	0.8712	87.12%
OATP1B3 inhibitior	+	0.9082	90.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.7837	78.37%
P-glycoprotein inhibitior	-	0.5597	55.97%
P-glycoprotein substrate	-	0.6113	61.13%
CYP3A4 substrate	+	0.6739	67.39%
CYP2C9 substrate	-	0.8495	84.95%
CYP2D6 substrate	-	0.7671	76.71%
CYP3A4 inhibition	-	0.7958	79.58%
CYP2C9 inhibition	-	0.8988	89.88%
CYP2C19 inhibition	-	0.8702	87.02%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.9444	94.44%
CYP2C8 inhibition	-	0.6902	69.02%
CYP inhibitory promiscuity	-	0.7038	70.38%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6236	62.36%
Eye corrosion	-	0.9943	99.43%
Eye irritation	-	0.9588	95.88%
Skin irritation	+	0.6062	60.62%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	-	0.7082	70.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.6412	64.12%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6217	62.17%
skin sensitisation	-	0.5848	58.48%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.5573	55.73%
Acute Oral Toxicity (c)	III	0.5763	57.63%
Estrogen receptor binding	+	0.6750	67.50%
Androgen receptor binding	+	0.7455	74.55%
Thyroid receptor binding	+	0.7316	73.16%
Glucocorticoid receptor binding	+	0.8191	81.91%
Aromatase binding	+	0.6794	67.94%
PPAR gamma	+	0.5795	57.95%
Honey bee toxicity	-	0.7912	79.12%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9968	99.68%

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	97.58%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.98%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.90%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.92%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.75%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.34%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	91.12%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.86%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.11%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.94%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.31%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.92%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.64%	95.89%

Plants that contains it

• Melia dubia

Cross-Links

• PubChem: 76009070
• LOTUS: LTS0187234
• wikiData: Q105383200