Salasone B

Details

• Internal ID: 2910d7fb-9756-49d5-b3b5-8ad4a0ab10ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4R,4aS,6R,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-6-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6,6a,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,7-dione
• SMILES (Canonical): CC1C(=O)CCC2C1(CC(C3C2(CCC4(C3(C(=O)CC5(C4CC(CC5)(C)C)C)C)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(C(=O)C[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)O)C
• InChI: InChI=1S/C30H48O3/c1-18-19(31)9-10-21-27(5)13-14-29(7)22-16-25(2,3)11-12-26(22,4)17-23(33)30(29,8)24(27)20(32)15-28(18,21)6/h18,20-22,24,32H,9-17H2,1-8H3/t18-,20+,21-,22+,24-,26+,27-,28+,29-,30+/m0/s1
• InChI Key: FREDWYXLZMIMQO-YVZDZMARSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.61
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.5522	55.22%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8235	82.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9072	90.72%
OATP1B3 inhibitior	+	0.9831	98.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.7906	79.06%
P-glycoprotein inhibitior	-	0.6406	64.06%
P-glycoprotein substrate	-	0.6780	67.80%
CYP3A4 substrate	+	0.6598	65.98%
CYP2C9 substrate	-	0.5308	53.08%
CYP2D6 substrate	-	0.7538	75.38%
CYP3A4 inhibition	-	0.7820	78.20%
CYP2C9 inhibition	-	0.8140	81.40%
CYP2C19 inhibition	-	0.9373	93.73%
CYP2D6 inhibition	-	0.9623	96.23%
CYP1A2 inhibition	-	0.9168	91.68%
CYP2C8 inhibition	-	0.7387	73.87%
CYP inhibitory promiscuity	-	0.9765	97.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6868	68.68%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9430	94.30%
Skin irritation	+	0.6569	65.69%
Skin corrosion	-	0.9050	90.50%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3600	36.00%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.5832	58.32%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6781	67.81%
Acute Oral Toxicity (c)	III	0.5432	54.32%
Estrogen receptor binding	+	0.7927	79.27%
Androgen receptor binding	+	0.6968	69.68%
Thyroid receptor binding	+	0.6211	62.11%
Glucocorticoid receptor binding	+	0.7965	79.65%
Aromatase binding	+	0.7231	72.31%
PPAR gamma	-	0.4926	49.26%
Honey bee toxicity	-	0.8389	83.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9756	97.56%

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	94.60%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.72%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.06%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.43%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	90.81%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.60%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.93%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.47%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.04%	96.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.90%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.39%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.42%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.31%	96.77%
CHEMBL259	P32245	Melanocortin receptor 4	81.85%	95.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.53%	93.04%
CHEMBL1902	P62942	FK506-binding protein 1A	81.29%	97.05%
CHEMBL221	P23219	Cyclooxygenase-1	80.53%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.19%	94.45%
CHEMBL1871	P10275	Androgen Receptor	80.14%	96.43%

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: 21589704
• NPASS: NPC64190
• LOTUS: LTS0084833
• wikiData: Q105000131