Sandrapin D

Details

• Internal ID: b4384e21-370c-41d4-8149-e9bcbf3377b7
• 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] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(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): C/C=C(\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/C36H44O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h11-13,15,21,23-24,26-30,41H,3,14H2,1-2,4-10H3/b16-11+/t21-,23+,24-,26-,27-,28-,29?,30+,34+,35-,36+/m0/s1
• InChI Key: JTROEEVVYGRQMU-GROLTZPXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄O₁₄
• Molecular Weight: 700.70 g/mol
• Exact Mass: 700.27310607 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.10
• 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	-	0.8305	83.05%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7230	72.30%
OATP2B1 inhibitior	-	0.5665	56.65%
OATP1B1 inhibitior	-	0.3991	39.91%
OATP1B3 inhibitior	-	0.5646	56.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9802	98.02%
P-glycoprotein inhibitior	+	0.8398	83.98%
P-glycoprotein substrate	+	0.7022	70.22%
CYP3A4 substrate	+	0.7102	71.02%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.8791	87.91%
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	+	0.7251	72.51%
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	-	0.8890	88.90%
Skin irritation	-	0.7234	72.34%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	-	0.6778	67.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.3955	39.55%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	+	0.6718	67.18%
skin sensitisation	-	0.7291	72.91%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.7473	74.73%
Acute Oral Toxicity (c)	III	0.4882	48.82%
Estrogen receptor binding	+	0.7548	75.48%
Androgen receptor binding	+	0.7477	74.77%
Thyroid receptor binding	+	0.6468	64.68%
Glucocorticoid receptor binding	+	0.7591	75.91%
Aromatase binding	+	0.6732	67.32%
PPAR gamma	+	0.7536	75.36%
Honey bee toxicity	-	0.6155	61.55%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.39%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.12%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.97%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.16%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.98%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.93%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	87.00%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.70%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.15%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.83%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.19%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.01%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.32%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.20%	96.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.00%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.92%	99.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.86%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.42%	92.62%
CHEMBL2581	P07339	Cathepsin D	80.12%	98.95%

Plants that contains it

• Sandoricum koetjape

Cross-Links

• PubChem: 101273497
• NPASS: NPC133703