Soulameanone

Details

• Internal ID: cc356f88-c4f0-424a-8860-f7b484efd4ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (1R,2S,3S,7S,9R,12R,13S,14S,15S,16R,17R)-3,12,14,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
• SMILES (Canonical): CC1=CC(=O)C(C2(C1CC3C4(C2C(C(C(C4C(C(=O)O3)O)(C)O)O)O)C)C)O
• SMILES (Isomeric): CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)O)(C)O)O)O)C)C)O
• InChI: InChI=1S/C20H28O8/c1-7-5-9(21)15(24)18(2)8(7)6-10-19(3)13(18)11(22)16(25)20(4,27)14(19)12(23)17(26)28-10/h5,8,10-16,22-25,27H,6H2,1-4H3/t8-,10+,11+,12+,13+,14+,15+,16-,18-,19+,20-/m0/s1
• InChI Key: IIIGLEGIVYUBSZ-DLQQLGBXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₈
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.17841785 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.09
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

• 74133-46-3
• (1R,2S,3S,7S,9R,12R,13S,14S,15S,16R,17R)-3,12,14,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
• NSC318448
• NSC-318448

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8194	81.94%
Caco-2	-	0.8055	80.55%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6127	61.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9733	97.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5839	58.39%
P-glycoprotein inhibitior	-	0.7284	72.84%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6444	64.44%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8997	89.97%
CYP3A4 inhibition	-	0.8469	84.69%
CYP2C9 inhibition	-	0.9373	93.73%
CYP2C19 inhibition	-	0.9295	92.95%
CYP2D6 inhibition	-	0.9197	91.97%
CYP1A2 inhibition	-	0.8837	88.37%
CYP2C8 inhibition	-	0.8764	87.64%
CYP inhibitory promiscuity	-	0.9176	91.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4862	48.62%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9544	95.44%
Skin irritation	+	0.5098	50.98%
Skin corrosion	-	0.8932	89.32%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	+	0.6120	61.20%
skin sensitisation	-	0.7722	77.22%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7617	76.17%
Acute Oral Toxicity (c)	III	0.4418	44.18%
Estrogen receptor binding	+	0.8261	82.61%
Androgen receptor binding	+	0.5929	59.29%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7049	70.49%
Aromatase binding	+	0.5705	57.05%
PPAR gamma	+	0.5625	56.25%
Honey bee toxicity	-	0.8424	84.24%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8885	88.85%

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	92.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.94%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.21%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.94%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.06%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.97%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.81%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.07%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.74%	98.95%

Plants that contains it

• Brucea mollis
• Melicope elleryana

Cross-Links

• PubChem: 330352
• LOTUS: LTS0225881
• wikiData: Q105005609