salasol A

Details

• Internal ID: fcfbdf24-e19a-46e1-a3a9-dd1c53bc2ae0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES (Canonical): CC1CC(C(C2(C13C(C(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C28H36O10/c1-15-12-21(32)24(36-18(4)31)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-23(35-17(3)30)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1
• InChI Key: PBYYDTQGTBZJGB-OKPVOZINSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₁₀
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23084734 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL489050
• SCHEMBL1262247

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9794	97.94%
Caco-2	-	0.6818	68.18%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7136	71.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8733	87.33%
OATP1B3 inhibitior	+	0.8864	88.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6771	67.71%
P-glycoprotein inhibitior	+	0.7743	77.43%
P-glycoprotein substrate	-	0.6065	60.65%
CYP3A4 substrate	+	0.6526	65.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.6230	62.30%
CYP2C9 inhibition	-	0.6059	60.59%
CYP2C19 inhibition	-	0.6902	69.02%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.7968	79.68%
CYP2C8 inhibition	+	0.6478	64.78%
CYP inhibitory promiscuity	-	0.8693	86.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6003	60.03%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9142	91.42%
Skin irritation	-	0.6920	69.20%
Skin corrosion	-	0.9533	95.33%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7495	74.95%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6074	60.74%
skin sensitisation	-	0.8606	86.06%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6036	60.36%
Acute Oral Toxicity (c)	I	0.4341	43.41%
Estrogen receptor binding	+	0.8471	84.71%
Androgen receptor binding	+	0.6544	65.44%
Thyroid receptor binding	+	0.6224	62.24%
Glucocorticoid receptor binding	+	0.6770	67.70%
Aromatase binding	+	0.5565	55.65%
PPAR gamma	+	0.6744	67.44%
Honey bee toxicity	-	0.7975	79.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9941	99.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.00%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.71%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	96.15%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	92.86%	97.79%
CHEMBL2581	P07339	Cathepsin D	92.61%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.22%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.72%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.11%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.69%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.52%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.85%	94.62%
CHEMBL5028	O14672	ADAM10	85.03%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.92%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.20%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.73%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	82.99%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.02%	97.14%

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
• Microtropis japonica
• 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: 11092680
• NPASS: NPC41481
• LOTUS: LTS0113701
• wikiData: Q104399851