Salvic acid

Details

• Internal ID: 43f79aa3-659e-4fe5-80a4-801cc9e8e3fe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3S)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
• InChI: InChI=1S/C20H34O3/c1-13(11-18(22)23)7-8-15-14(2)16(21)12-17-19(3,4)9-6-10-20(15,17)5/h13,15-17,21H,2,6-12H2,1,3-5H3,(H,22,23)/t13-,15-,16+,17-,20+/m0/s1
• InChI Key: UFGJFRRXTBBPQS-RAPQVLNZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.5356	53.56%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7510	75.10%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8690	86.90%
OATP1B3 inhibitior	+	0.8813	88.13%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6310	63.10%
P-glycoprotein inhibitior	-	0.8008	80.08%
P-glycoprotein substrate	-	0.7526	75.26%
CYP3A4 substrate	+	0.6071	60.71%
CYP2C9 substrate	-	0.8404	84.04%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.6888	68.88%
CYP2C9 inhibition	-	0.9199	91.99%
CYP2C19 inhibition	-	0.8698	86.98%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.9215	92.15%
CYP2C8 inhibition	-	0.8473	84.73%
CYP inhibitory promiscuity	-	0.8365	83.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6870	68.70%
Eye corrosion	-	0.9944	99.44%
Eye irritation	-	0.7003	70.03%
Skin irritation	+	0.6283	62.83%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5558	55.58%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5077	50.77%
skin sensitisation	+	0.5696	56.96%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6553	65.53%
Acute Oral Toxicity (c)	III	0.6820	68.20%
Estrogen receptor binding	+	0.5954	59.54%
Androgen receptor binding	-	0.4904	49.04%
Thyroid receptor binding	+	0.6201	62.01%
Glucocorticoid receptor binding	+	0.6291	62.91%
Aromatase binding	-	0.5897	58.97%
PPAR gamma	-	0.4909	49.09%
Honey bee toxicity	-	0.8367	83.67%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9973	99.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.91%	90.17%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.64%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.48%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.21%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.06%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.57%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.81%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.52%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.22%	94.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.10%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.76%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.25%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.11%	91.19%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.51%	95.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.32%	95.50%

Plants that contains it

• Aristeguietia salvia

Cross-Links

• PubChem: 101608193
• LOTUS: LTS0104836
• wikiData: Q104396274