Botryaloic acid

Details

• Internal ID: b8952161-f15d-48bb-8116-16836b7e8559
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (1S,3aR,4S,6R,7S,7aS)-7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid
• SMILES (Canonical): CC1CC(C2C(CC(C2(C1C=O)O)(C)C(=O)O)(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1C=O)([C@@](CC2(C)C)(C)C(=O)O)O)O
• InChI: InChI=1S/C15H24O5/c1-8-5-10(17)11-13(2,3)7-14(4,12(18)19)15(11,20)9(8)6-16/h6,8-11,17,20H,5,7H2,1-4H3,(H,18,19)/t8-,9+,10+,11+,14-,15-/m1/s1
• InChI Key: VBXAFEYVTZXMPM-RCJNEMEQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 4
• 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	+	0.9470	94.70%
Caco-2	-	0.5929	59.29%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6716	67.16%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9255	92.55%
P-glycoprotein inhibitior	-	0.9399	93.99%
P-glycoprotein substrate	-	0.7912	79.12%
CYP3A4 substrate	+	0.5782	57.82%
CYP2C9 substrate	-	0.8249	82.49%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.8926	89.26%
CYP2C9 inhibition	-	0.9222	92.22%
CYP2C19 inhibition	-	0.9443	94.43%
CYP2D6 inhibition	-	0.9679	96.79%
CYP1A2 inhibition	-	0.9084	90.84%
CYP2C8 inhibition	-	0.8908	89.08%
CYP inhibitory promiscuity	-	0.9844	98.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6411	64.11%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8668	86.68%
Skin irritation	-	0.5242	52.42%
Skin corrosion	-	0.8790	87.90%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6348	63.48%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5144	51.44%
skin sensitisation	-	0.7505	75.05%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5273	52.73%
Acute Oral Toxicity (c)	I	0.3653	36.53%
Estrogen receptor binding	+	0.6231	62.31%
Androgen receptor binding	+	0.6374	63.74%
Thyroid receptor binding	+	0.5399	53.99%
Glucocorticoid receptor binding	-	0.6068	60.68%
Aromatase binding	-	0.6767	67.67%
PPAR gamma	-	0.6354	63.54%
Honey bee toxicity	-	0.8668	86.68%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9301	93.01%

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	95.40%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.38%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	91.24%	91.19%
CHEMBL284	P27487	Dipeptidyl peptidase IV	86.19%	95.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.86%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.97%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101967066
• LOTUS: LTS0093496
• wikiData: Q77383146