Fatsicarpain F

Details

• Internal ID: 531c5a72-3a24-4a6c-ba85-fe1e7d165eee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10R,12aS,13R,14bS)-10-hydroxy-13-methoxy-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
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)O)C)C)OC)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)OC)C)(C)C)O
• InChI: InChI=1S/C31H50O4/c1-26(2)13-15-31(25(33)34)16-14-29(6)19(20(31)18-26)17-21(35-8)24-28(5)11-10-23(32)27(3,4)22(28)9-12-30(24,29)7/h17,20-24,32H,9-16,18H2,1-8H3,(H,33,34)/t20-,21+,22-,23+,24+,28-,29+,30+,31-/m0/s1
• InChI Key: XPGFAFLAVZYSFJ-AJNNAGPSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₄
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.37091007 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.86
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEBI:69221
• (3alpha,11alpha)-3-hydroxy-11-methoxyolean-12-en-28-oic acid
• CHEMBL1823029
• DTXSID201217141
• Q27137560
• 1318005-68-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.4948	49.48%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8754	87.54%
OATP2B1 inhibitior	-	0.7153	71.53%
OATP1B1 inhibitior	+	0.7959	79.59%
OATP1B3 inhibitior	-	0.3079	30.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6821	68.21%
BSEP inhibitior	+	0.9077	90.77%
P-glycoprotein inhibitior	-	0.7625	76.25%
P-glycoprotein substrate	-	0.8494	84.94%
CYP3A4 substrate	+	0.6785	67.85%
CYP2C9 substrate	-	0.8262	82.62%
CYP2D6 substrate	-	0.8513	85.13%
CYP3A4 inhibition	-	0.8263	82.63%
CYP2C9 inhibition	-	0.7869	78.69%
CYP2C19 inhibition	-	0.8826	88.26%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.7821	78.21%
CYP2C8 inhibition	-	0.6624	66.24%
CYP inhibitory promiscuity	-	0.9126	91.26%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9743	97.43%
Carcinogenicity (trinary)	Non-required	0.6749	67.49%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.9205	92.05%
Skin irritation	+	0.5260	52.60%
Skin corrosion	-	0.9669	96.69%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4751	47.51%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.6205	62.05%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7816	78.16%
Acute Oral Toxicity (c)	III	0.7289	72.89%
Estrogen receptor binding	+	0.7657	76.57%
Androgen receptor binding	+	0.6978	69.78%
Thyroid receptor binding	+	0.6285	62.85%
Glucocorticoid receptor binding	+	0.7677	76.77%
Aromatase binding	+	0.7048	70.48%
PPAR gamma	+	0.6019	60.19%
Honey bee toxicity	-	0.7866	78.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9935	99.35%

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	95.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.16%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.32%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.84%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.81%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.88%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.02%	92.50%

Plants that contains it

• Fatsia polycarpa

Cross-Links

• PubChem: 53493584
• LOTUS: LTS0230905
• wikiData: Q27137560