Salasone C

Details

• Internal ID: 3700f44c-520c-4277-9e2a-5113ecf0b461
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4R,4aS,6aS,6aS,6bR,7S,8aR,11R,12aR,14aS,14bS)-7-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,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)CO)C)O)C)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]4C[C@](CC5)(C)CO)C)O)C)C)C)C
• InChI: InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(19,4)11-10-22-28(21,5)14-15-29(6)23-16-25(2,18-31)12-13-26(23,3)17-24(33)30(22,29)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1
• InChI Key: OXGXGDBAVXKXSV-DGBKRFHHSA-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: 6.90
• 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	+	0.9954	99.54%
Caco-2	-	0.6026	60.26%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7958	79.58%
OATP2B1 inhibitior	-	0.5802	58.02%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.8482	84.82%
P-glycoprotein inhibitior	-	0.7727	77.27%
P-glycoprotein substrate	-	0.6908	69.08%
CYP3A4 substrate	+	0.6859	68.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7698	76.98%
CYP3A4 inhibition	-	0.6088	60.88%
CYP2C9 inhibition	-	0.6904	69.04%
CYP2C19 inhibition	-	0.9280	92.80%
CYP2D6 inhibition	-	0.9576	95.76%
CYP1A2 inhibition	-	0.6600	66.00%
CYP2C8 inhibition	-	0.7539	75.39%
CYP inhibitory promiscuity	-	0.9271	92.71%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7170	71.70%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9266	92.66%
Skin irritation	-	0.6398	63.98%
Skin corrosion	-	0.9736	97.36%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4615	46.15%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7186	71.86%
skin sensitisation	-	0.8064	80.64%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5745	57.45%
Acute Oral Toxicity (c)	III	0.7642	76.42%
Estrogen receptor binding	+	0.7655	76.55%
Androgen receptor binding	+	0.6624	66.24%
Thyroid receptor binding	+	0.5758	57.58%
Glucocorticoid receptor binding	+	0.7521	75.21%
Aromatase binding	+	0.6917	69.17%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8370	83.70%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9232	92.32%

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	93.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.51%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.47%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.95%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.92%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL1871	P10275	Androgen Receptor	87.35%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.27%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	84.88%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.14%	92.94%
CHEMBL299	P17252	Protein kinase C alpha	80.67%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.10%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.04%	94.45%

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: 21589705
• NPASS: NPC147124
• LOTUS: LTS0009341
• wikiData: Q105202686