4-Hydroxy-21-(hydroxymethyl)-2,7,7,10,14,15,21-heptamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid

Details

• Internal ID: aceca811-4a3e-4a79-81fc-0f7edcf91b7a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4-hydroxy-21-(hydroxymethyl)-2,7,7,10,14,15,21-heptamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
• InChI: InChI=1S/C33H52O6/c1-27(2)38-19-30(5)23-10-11-32(7)24(29(23,4)17-22(35)25(30)39-27)9-8-20-21-16-28(3,18-34)12-14-33(21,26(36)37)15-13-31(20,32)6/h8,21-25,34-35H,9-19H2,1-7H3,(H,36,37)
• InChI Key: BILFCCIWUWDJLD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂O₆
• Molecular Weight: 544.80 g/mol
• Exact Mass: 544.37638937 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.95
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9444	94.44%
Caco-2	-	0.6628	66.28%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8505	85.05%
OATP2B1 inhibitior	-	0.5676	56.76%
OATP1B1 inhibitior	+	0.8223	82.23%
OATP1B3 inhibitior	-	0.2816	28.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.8486	84.86%
P-glycoprotein inhibitior	-	0.4896	48.96%
P-glycoprotein substrate	-	0.5800	58.00%
CYP3A4 substrate	+	0.6758	67.58%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.8704	87.04%
CYP2C9 inhibition	-	0.9157	91.57%
CYP2C19 inhibition	-	0.9190	91.90%
CYP2D6 inhibition	-	0.9533	95.33%
CYP1A2 inhibition	-	0.8797	87.97%
CYP2C8 inhibition	+	0.5921	59.21%
CYP inhibitory promiscuity	-	0.9681	96.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4989	49.89%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9231	92.31%
Skin irritation	-	0.5417	54.17%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5432	54.32%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7999	79.99%
skin sensitisation	-	0.8735	87.35%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.8220	82.20%
Acute Oral Toxicity (c)	III	0.7963	79.63%
Estrogen receptor binding	+	0.6635	66.35%
Androgen receptor binding	+	0.7451	74.51%
Thyroid receptor binding	+	0.5753	57.53%
Glucocorticoid receptor binding	+	0.7358	73.58%
Aromatase binding	+	0.6725	67.25%
PPAR gamma	+	0.5679	56.79%
Honey bee toxicity	-	0.8051	80.51%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9381	93.81%

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	97.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.03%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.41%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.23%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.16%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.08%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	84.70%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.46%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.80%	91.19%
CHEMBL5028	O14672	ADAM10	80.81%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.42%	96.90%

Plants that contains it

• Stachyurus himalaicus

Cross-Links

• PubChem: 162876802
• LOTUS: LTS0024191
• wikiData: Q104936593