10-(3,4-Dihydroxy-5-oxooxan-2-yl)oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: c285a64b-2294-49b6-b1b0-ea757c6b9b49
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-(3,4-dihydroxy-5-oxooxan-2-yl)oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• InChI: InChI=1S/C35H54O8/c1-30(2)16-20-19-8-9-23-32(5)12-11-25(43-28-27(39)26(38)21(36)18-42-28)31(3,4)22(32)10-13-34(23,7)33(19,6)14-15-35(20,29(40)41)17-24(30)37/h8,20,22-28,37-39H,9-18H2,1-7H3,(H,40,41)
• InChI Key: NDIGAXHRGLDGOV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₈
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.38186868 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.88
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9471	94.71%
Caco-2	-	0.8089	80.89%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9024	90.24%
OATP2B1 inhibitior	-	0.5721	57.21%
OATP1B1 inhibitior	+	0.7365	73.65%
OATP1B3 inhibitior	+	0.8452	84.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5818	58.18%
BSEP inhibitior	+	0.6468	64.68%
P-glycoprotein inhibitior	+	0.7112	71.12%
P-glycoprotein substrate	-	0.6634	66.34%
CYP3A4 substrate	+	0.7186	71.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.7942	79.42%
CYP2C9 inhibition	-	0.8196	81.96%
CYP2C19 inhibition	-	0.8847	88.47%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	-	0.6822	68.22%
CYP2C8 inhibition	+	0.6091	60.91%
CYP inhibitory promiscuity	-	0.9738	97.38%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6410	64.10%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9203	92.03%
Skin irritation	-	0.5128	51.28%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4194	41.94%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8580	85.80%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6424	64.24%
Acute Oral Toxicity (c)	III	0.5278	52.78%
Estrogen receptor binding	+	0.5897	58.97%
Androgen receptor binding	+	0.7119	71.19%
Thyroid receptor binding	-	0.5425	54.25%
Glucocorticoid receptor binding	+	0.7086	70.86%
Aromatase binding	+	0.7086	70.86%
PPAR gamma	+	0.6620	66.20%
Honey bee toxicity	-	0.7735	77.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5550	55.50%
Fish aquatic toxicity	+	0.9867	98.67%

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	92.11%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.31%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.29%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.28%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.78%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.08%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.00%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.76%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.61%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	85.50%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.09%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.38%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.46%	95.89%

Plants that contains it

• Astragalus corniculatus

Cross-Links

• PubChem: 162985985
• LOTUS: LTS0003586
• wikiData: Q105177562