Sandrapin E

Details

• Internal ID: 60cc1ea2-358b-40ea-a5f0-cb7f6b6a73f9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,4R,5R,7S,8S,10S,11S,12S,13S,16S)-5,16-diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] 2-methylprop-2-enoate
• SMILES (Canonical): CC(=C)C(=O)OC1C2C(C(C(C1OC(=O)C)(C)C)CC(=O)OC)(C(=O)C3C(C4(C(OC(=O)C(C4(C3=C)O2)OC(=O)C)C5=COC=C5)C)O)C
• SMILES (Isomeric): CC(=C)C(=O)O[C@H]1[C@@H](C([C@@H]([C@]2(C1O[C@]34[C@@H](C(=O)O[C@H]([C@@]3([C@H]([C@H](C4=C)C2=O)O)C)C5=COC=C5)OC(=O)C)C)CC(=O)OC)(C)C)OC(=O)C
• InChI: InChI=1S/C35H42O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14,20,22-23,25-29,40H,1,3,13H2,2,4-10H3/t20-,22+,23-,25-,26-,27-,28?,29+,33+,34-,35+/m0/s1
• InChI Key: QGHREOOLOVVJJM-BASQVZCZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₂O₁₄
• Molecular Weight: 686.70 g/mol
• Exact Mass: 686.25745601 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 14
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	-	0.8337	83.37%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7230	72.30%
OATP2B1 inhibitior	-	0.5674	56.74%
OATP1B1 inhibitior	-	0.3777	37.77%
OATP1B3 inhibitior	-	0.5646	56.46%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9574	95.74%
P-glycoprotein inhibitior	+	0.8188	81.88%
P-glycoprotein substrate	+	0.7171	71.71%
CYP3A4 substrate	+	0.7128	71.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8642	86.42%
CYP3A4 inhibition	+	0.7550	75.50%
CYP2C9 inhibition	-	0.7958	79.58%
CYP2C19 inhibition	-	0.6920	69.20%
CYP2D6 inhibition	-	0.9063	90.63%
CYP1A2 inhibition	-	0.9154	91.54%
CYP2C8 inhibition	+	0.7309	73.09%
CYP inhibitory promiscuity	-	0.6647	66.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4502	45.02%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8865	88.65%
Skin irritation	-	0.7234	72.34%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4635	46.35%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	+	0.6396	63.96%
skin sensitisation	-	0.7291	72.91%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.7861	78.61%
Acute Oral Toxicity (c)	III	0.4882	48.82%
Estrogen receptor binding	+	0.7426	74.26%
Androgen receptor binding	+	0.7486	74.86%
Thyroid receptor binding	+	0.6478	64.78%
Glucocorticoid receptor binding	+	0.7426	74.26%
Aromatase binding	+	0.6792	67.92%
PPAR gamma	+	0.7514	75.14%
Honey bee toxicity	-	0.6374	63.74%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9830	98.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.53%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.65%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.63%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.62%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.74%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	94.84%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.31%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.37%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.22%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.30%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.16%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.63%	97.28%
CHEMBL2581	P07339	Cathepsin D	81.98%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.34%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.68%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.13%	94.33%

Plants that contains it

• Sandoricum koetjape

Cross-Links

• PubChem: 101273498
• NPASS: NPC120538