Pasakbumin D

Details

• Internal ID: 63b60cb2-9040-46c9-baa9-24a98383d1b6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (1R,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,6,7,8,17-hexahydroxy-6-(hydroxymethyl)-14,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
• SMILES (Canonical): CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(CO)O)O)(OC5)O)C)O
• SMILES (Isomeric): CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(CO)O)O)(OC5)O)C)O
• InChI: InChI=1S/C20H26O11/c1-7-3-9(22)11(23)16(2)8(7)4-10-17-6-30-19(28,14(16)17)15(26)18(27,5-21)20(17,29)12(24)13(25)31-10/h3,8,10-12,14-15,21,23-24,26-29H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18+,19+,20-/m0/s1
• InChI Key: RAEMEFYCJKMHGJ-NURDAXFGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₁₁
• Molecular Weight: 442.40 g/mol
• Exact Mass: 442.14751164 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -3.66
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 1

Synonyms

• 138874-44-9
• HY-N9325
• AKOS040756715
• CS-0159466
• E88900

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7344	73.44%
Caco-2	-	0.8301	83.01%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7266	72.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8542	85.42%
OATP1B3 inhibitior	+	0.9687	96.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7561	75.61%
P-glycoprotein inhibitior	-	0.7405	74.05%
P-glycoprotein substrate	+	0.7645	76.45%
CYP3A4 substrate	+	0.6530	65.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8890	88.90%
CYP3A4 inhibition	-	0.9164	91.64%
CYP2C9 inhibition	-	0.9191	91.91%
CYP2C19 inhibition	-	0.9133	91.33%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.9279	92.79%
CYP2C8 inhibition	-	0.7138	71.38%
CYP inhibitory promiscuity	-	0.9665	96.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9516	95.16%
Skin irritation	-	0.6199	61.99%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	-	0.6818	68.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.5931	59.31%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5868	58.68%
skin sensitisation	-	0.8752	87.52%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6336	63.36%
Acute Oral Toxicity (c)	I	0.5130	51.30%
Estrogen receptor binding	+	0.8684	86.84%
Androgen receptor binding	+	0.7330	73.30%
Thyroid receptor binding	+	0.6085	60.85%
Glucocorticoid receptor binding	+	0.6666	66.66%
Aromatase binding	+	0.6815	68.15%
PPAR gamma	+	0.5670	56.70%
Honey bee toxicity	-	0.8061	80.61%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9378	93.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.97%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.74%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.66%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.19%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.79%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.84%	97.79%
CHEMBL2581	P07339	Cathepsin D	86.73%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.09%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.61%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.39%	93.99%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.02%	89.34%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.43%	81.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.10%	89.00%

Plants that contains it

• Aralidium pinnatifidum
• Bersama swinnyi
• Blainvillea acmella
• Euphorbia resinifera
• Eurycoma longifolia
• Geigeria schinzii
• Goniothalamus undulatus
• Gymnospermium kiangnanensis
• Helichrysum sutherlandii
• Hemionitis marantae
• Lophocereus marginatus
• Nemuaron vieillardii
• Ophryosporus charua
• Oreomecon radicata
• Pachycereus pringlei
• Picea laxa
• Prosopis kuntzei
• Pteris leptophylla
• Stenocereus thurberi
• Vitex negundo

Cross-Links

• PubChem: 14589373
• NPASS: NPC259525
• LOTUS: LTS0047601
• wikiData: Q105232559