Salasone E

Details

• Internal ID: 200bc620-3304-4b46-96b9-5fe15ac2dfdc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4R,4aS,6R,6aS,6aS,6bS,8aR,12aR,14aS,14bS)-6-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(CC(C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)CO)C)C)O)C
• SMILES (Isomeric): C[C@H]1C(=O)CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)CO)C)C)O)C
• InChI: InChI=1S/C30H50O3/c1-19-20(32)8-9-22-27(5)13-14-29(7)23-17-25(2,3)10-11-26(23,4)12-15-30(29,18-31)24(27)21(33)16-28(19,22)6/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23+,24-,26+,27-,28+,29-,30-/m0/s1
• InChI Key: DHNJMOPCFKWKNM-PSBZXDQBSA-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: 7.10
• 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	+	0.9961	99.61%
Caco-2	-	0.5958	59.58%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8364	83.64%
OATP2B1 inhibitior	-	0.7236	72.36%
OATP1B1 inhibitior	+	0.8808	88.08%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5352	53.52%
BSEP inhibitior	+	0.7655	76.55%
P-glycoprotein inhibitior	-	0.7623	76.23%
P-glycoprotein substrate	-	0.6522	65.22%
CYP3A4 substrate	+	0.6707	67.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7698	76.98%
CYP3A4 inhibition	-	0.7080	70.80%
CYP2C9 inhibition	-	0.7286	72.86%
CYP2C19 inhibition	-	0.9315	93.15%
CYP2D6 inhibition	-	0.9609	96.09%
CYP1A2 inhibition	-	0.7419	74.19%
CYP2C8 inhibition	-	0.6659	66.59%
CYP inhibitory promiscuity	-	0.9155	91.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7296	72.96%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9091	90.91%
Skin irritation	-	0.6845	68.45%
Skin corrosion	-	0.9756	97.56%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4385	43.85%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6811	68.11%
skin sensitisation	-	0.7183	71.83%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5489	54.89%
Acute Oral Toxicity (c)	III	0.7919	79.19%
Estrogen receptor binding	+	0.7820	78.20%
Androgen receptor binding	+	0.7132	71.32%
Thyroid receptor binding	+	0.5763	57.63%
Glucocorticoid receptor binding	+	0.7859	78.59%
Aromatase binding	+	0.7374	73.74%
PPAR gamma	+	0.5212	52.12%
Honey bee toxicity	-	0.8538	85.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9444	94.44%

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	95.42%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.65%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.17%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.00%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.41%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.42%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	85.85%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.53%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.54%	92.94%
CHEMBL1871	P10275	Androgen Receptor	83.11%	96.43%
CHEMBL1937	Q92769	Histone deacetylase 2	82.22%	94.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.75%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.08%	96.77%

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: 12068726
• NPASS: NPC293664
• LOTUS: LTS0059881
• wikiData: Q104980412