Salasone D

Details

• Internal ID: 0357dc3e-cd3b-4104-ac9e-774f4591cbfb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4R,4aS,6aS,6aS,6bR,7S,8aR,12aR,14aS,14bS)-7-hydroxy-6b-(hydroxymethyl)-4,4a,6a,8a,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
• SMILES (Canonical): CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(C(CC5(C4CC(CC5)(C)C)C)O)CO)C)C)C
• SMILES (Isomeric): C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3([C@H](C[C@@]5([C@H]4CC(CC5)(C)C)C)O)CO)C)C)C
• InChI: InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)14-15-29(7)23-16-25(2,3)12-13-26(23,4)17-24(33)30(22,29)18-31/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23+,24-,26+,27+,28-,29-,30-/m0/s1
• InChI Key: SKDTUOHRQLAMBO-ZHGVIFCFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.40
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	-	0.5983	59.83%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7507	75.07%
OATP2B1 inhibitior	-	0.7205	72.05%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9099	90.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5036	50.36%
BSEP inhibitior	+	0.8521	85.21%
P-glycoprotein inhibitior	-	0.7708	77.08%
P-glycoprotein substrate	-	0.7270	72.70%
CYP3A4 substrate	+	0.6689	66.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7698	76.98%
CYP3A4 inhibition	-	0.8112	81.12%
CYP2C9 inhibition	-	0.6058	60.58%
CYP2C19 inhibition	-	0.8692	86.92%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	-	0.7188	71.88%
CYP2C8 inhibition	-	0.7537	75.37%
CYP inhibitory promiscuity	-	0.9174	91.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6998	69.98%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9065	90.65%
Skin irritation	-	0.6577	65.77%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4632	46.32%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7436	74.36%
skin sensitisation	-	0.7907	79.07%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7056	70.56%
Acute Oral Toxicity (c)	III	0.7580	75.80%
Estrogen receptor binding	+	0.7909	79.09%
Androgen receptor binding	+	0.7115	71.15%
Thyroid receptor binding	+	0.5778	57.78%
Glucocorticoid receptor binding	+	0.7536	75.36%
Aromatase binding	+	0.7155	71.55%
PPAR gamma	+	0.5191	51.91%
Honey bee toxicity	-	0.8568	85.68%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9234	92.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.28%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.96%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.75%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.90%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.52%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.94%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.00%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.85%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.35%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	84.01%	94.75%
CHEMBL1871	P10275	Androgen Receptor	82.43%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.24%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.03%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	80.86%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.01%	100.00%

Plants that contains it

• Adenopeltis serrata
• Bituminaria bituminosa
• Centaurea seridis
• Chrozophora tinctoria
• Cneorum pulverulentum
• Dalbergia stipulacea
• Delphinium ajacis
• Elaeagnus commutata
• Eucalyptus flocktoniae
• Flindersia brayleyana
• Heracleum sphondylium
• Jungermannia obovata
• Kummerowia striata
• Mascarenhasia arborescens
• Meconopsis napaulensis
• Merremia umbellata
• Millettia conraui
• Palafoxia rosea
• Pedicularis condensata
• Perityle vaseyi
• Phoebe formosana
• Piloselloides hirsuta
• Plectranthus garckeanus
• Porella swartziana
• Quercus mongolica
• Rheum webbianum
• Salacia chinensis
• Salvia coulteri
• Satureja cuneifolia
• Senecio flavus
• Sida cordifolia
• Solanum sisymbriifolium
• Thymbra spicata
• Turraeanthus mannii

Cross-Links

• PubChem: 12068725
• NPASS: NPC242733
• LOTUS: LTS0084019
• wikiData: Q105254764