Tanzawaic acid F

Details

• Internal ID: 9c2965e9-13e9-41d8-aab7-03faf96849c9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (4R,4aS,5S,6S,8aR)-5-[(1E,3E)-4-carboxybuta-1,3-dienyl]-4,6-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid
• SMILES (Canonical): CC1CC(CC2C1C(C(C=C2)C)C=CC=CC(=O)O)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC(C[C@H]2[C@H]1[C@H]([C@H](C=C2)C)/C=C/C=C/C(=O)O)C(=O)O
• InChI: InChI=1S/C18H24O4/c1-11-7-8-13-10-14(18(21)22)9-12(2)17(13)15(11)5-3-4-6-16(19)20/h3-8,11-15,17H,9-10H2,1-2H3,(H,19,20)(H,21,22)/b5-3+,6-4+/t11-,12+,13-,14?,15-,17-/m0/s1
• InChI Key: CTZUNMXSKIMIEE-GNUZFWQPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9831	98.31%
Caco-2	+	0.5812	58.12%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6605	66.05%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.9275	92.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8747	87.47%
P-glycoprotein inhibitior	-	0.9118	91.18%
P-glycoprotein substrate	-	0.7599	75.99%
CYP3A4 substrate	+	0.5454	54.54%
CYP2C9 substrate	-	0.7717	77.17%
CYP2D6 substrate	-	0.9095	90.95%
CYP3A4 inhibition	-	0.9308	93.08%
CYP2C9 inhibition	-	0.9278	92.78%
CYP2C19 inhibition	-	0.9568	95.68%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.8551	85.51%
CYP2C8 inhibition	-	0.7337	73.37%
CYP inhibitory promiscuity	-	0.9502	95.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7482	74.82%
Carcinogenicity (trinary)	Non-required	0.6390	63.90%
Eye corrosion	-	0.9618	96.18%
Eye irritation	-	0.9338	93.38%
Skin irritation	-	0.6850	68.50%
Skin corrosion	-	0.9334	93.34%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7031	70.31%
Micronuclear	-	0.6341	63.41%
Hepatotoxicity	+	0.6066	60.66%
skin sensitisation	+	0.5158	51.58%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8836	88.36%
Acute Oral Toxicity (c)	III	0.6903	69.03%
Estrogen receptor binding	+	0.6687	66.87%
Androgen receptor binding	+	0.6421	64.21%
Thyroid receptor binding	-	0.6644	66.44%
Glucocorticoid receptor binding	+	0.5743	57.43%
Aromatase binding	-	0.4928	49.28%
PPAR gamma	-	0.5304	53.04%
Honey bee toxicity	-	0.8433	84.33%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
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	90.13%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.91%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.86%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.11%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	81.05%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21775855
• LOTUS: LTS0023507
• wikiData: Q75064133