Pfaffic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	8279bf94-5c0a-4428-9583-f98b1b273856
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
SMILES (Canonical)	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CC5C6(CCC5(C4C6)C(=O)O)C)C)C)C
SMILES (Isomeric)	C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3C2)C)C(=O)O
InChI	InChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1
InChI Key	AXDBORJNOUXIBC-FZVIGMKHSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₄₄O₃
Molecular Weight	440.70 g/mol
Exact Mass	440.32904526 g/mol
Topological Polar Surface Area (TPSA)	57.50 Å²
XlogP	6.60
Atomic LogP (AlogP)	6.45
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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86432-14-6

C08965

CHEBI:8036

LMPR0106250001

Q27107647

(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.5901	59.01%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8287	82.87%
OATP2B1 inhibitior	-	0.7204	72.04%
OATP1B1 inhibitior	+	0.9176	91.76%
OATP1B3 inhibitior	+	0.9273	92.73%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.8679	86.79%
P-glycoprotein inhibitior	-	0.8644	86.44%
P-glycoprotein substrate	-	0.8629	86.29%
CYP3A4 substrate	+	0.6392	63.92%
CYP2C9 substrate	-	0.8404	84.04%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.9186	91.86%
CYP2C9 inhibition	-	0.8398	83.98%
CYP2C19 inhibition	-	0.8712	87.12%
CYP2D6 inhibition	-	0.9483	94.83%
CYP1A2 inhibition	-	0.8690	86.90%
CYP2C8 inhibition	-	0.6522	65.22%
CYP inhibitory promiscuity	-	0.8800	88.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5705	57.05%
Eye corrosion	-	0.9951	99.51%
Eye irritation	-	0.9203	92.03%
Skin irritation	+	0.6588	65.88%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4940	49.40%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.5680	56.80%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	-	0.6812	68.12%
Acute Oral Toxicity (c)	III	0.6538	65.38%
Estrogen receptor binding	+	0.8075	80.75%
Androgen receptor binding	+	0.6769	67.69%
Thyroid receptor binding	+	0.6931	69.31%
Glucocorticoid receptor binding	+	0.8199	81.99%
Aromatase binding	+	0.6766	67.66%
PPAR gamma	+	0.6698	66.98%
Honey bee toxicity	-	0.8393	83.93%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.26%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.41%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.55%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.06%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.30%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.45%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.71%	93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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