Ifflaionic acid

Details

• Internal ID: 8694de2d-0416-43a2-b55e-bb02f99bad99
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2R,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• SMILES (Canonical): CC1C(CCC2(C1C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C)C(=O)O
• SMILES (Isomeric): C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)C(=O)O
• InChI: InChI=1S/C30H46O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,24-,27+,28-,29+,30+/m0/s1
• InChI Key: DQOFFNPCGATPDE-MXMXHWDASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 7.30
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 3-oxours-12-en-30-oic acid
• SCHEMBL20153328
• DTXSID20987788
• NSC94656
• NSC-94656
• 6826-33-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.4893	48.93%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9052	90.52%
OATP2B1 inhibitior	-	0.7197	71.97%
OATP1B1 inhibitior	+	0.8927	89.27%
OATP1B3 inhibitior	+	0.8126	81.26%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	+	0.9059	90.59%
P-glycoprotein inhibitior	-	0.5558	55.58%
P-glycoprotein substrate	-	0.7944	79.44%
CYP3A4 substrate	+	0.6299	62.99%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.8315	83.15%
CYP2C9 inhibition	-	0.8584	85.84%
CYP2C19 inhibition	-	0.8273	82.73%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.8772	87.72%
CYP2C8 inhibition	+	0.5303	53.03%
CYP inhibitory promiscuity	-	0.9345	93.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5882	58.82%
Eye corrosion	-	0.9942	99.42%
Eye irritation	-	0.9510	95.10%
Skin irritation	+	0.6222	62.22%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.6923	69.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.7834	78.34%
skin sensitisation	+	0.5846	58.46%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6247	62.47%
Acute Oral Toxicity (c)	III	0.7802	78.02%
Estrogen receptor binding	+	0.7020	70.20%
Androgen receptor binding	+	0.7357	73.57%
Thyroid receptor binding	+	0.6931	69.31%
Glucocorticoid receptor binding	+	0.8455	84.55%
Aromatase binding	+	0.6902	69.02%
PPAR gamma	+	0.6996	69.96%
Honey bee toxicity	-	0.8901	89.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
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	92.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.49%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.00%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.45%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.94%	93.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.95%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.66%	96.09%

Plants that contains it

• Flindersia ifflana
• Tripterygium wilfordii

Cross-Links

• PubChem: 261728
• LOTUS: LTS0242478
• wikiData: Q82976118