Parvimoside B

Details

• Internal ID: 9bc96161-86e5-42c1-a3bb-4ca4551867dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2S,5S,6S,13S,16S,18R)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione
• InChI: InChI=1S/C65H104O31/c1-25(2)11-10-16-64(8)53-29(69)19-63(7)28-12-13-35-61(4,5)36(15-17-62(35,6)27(28)14-18-65(53,63)60(82)96-64)91-59-52(40(74)34(24-85-59)90-57-47(81)51(39(73)33(22-68)88-57)94-56-43(77)41(75)37(71)31(20-66)87-56)95-55-44(78)42(76)48(26(3)86-55)92-54-45(79)49(30(70)23-84-54)93-58-46(80)50(83-9)38(72)32(21-67)89-58/h14,25-26,28,30-59,66-68,70-81H,10-13,15-24H2,1-9H3/t26?,28-,30?,31?,32?,33?,34?,35+,36+,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54?,55?,56?,57?,58?,59?,62-,63+,64+,65?/m1/s1
• InChI Key: HYVSBXYYXRGWQB-JUMVDZCNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₀₄O₃₁
• Molecular Weight: 1381.50 g/mol
• Exact Mass: 1380.6561565 g/mol
• Topological Polar Surface Area (TPSA): 467.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -3.84
• H-Bond Acceptor: 31
• H-Bond Donor: 15
• Rotatable Bonds: 20

Synonyms

• InChI=1/C65H104O31/c1-25(2)11-10-16-64(8)53-29(69)19-63(7)28-12-13-35-61(4,5)36(15-17-62(35,6)27(28)14-18-65(53,63)60(82)96-64)91-59-52(40(74)34(24-85-59)90-57-47(81)51(39(73)33(22-68)88-57)94-56-43(77)41(75)37(71)31(20-66)87-56)95-55-44(78)42(76)48(26(3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8368	83.68%
Caco-2	-	0.8645	86.45%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8494	84.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7933	79.33%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9365	93.65%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	+	0.7500	75.00%
CYP3A4 substrate	+	0.7481	74.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8857	88.57%
CYP3A4 inhibition	-	0.8339	83.39%
CYP2C9 inhibition	-	0.8434	84.34%
CYP2C19 inhibition	-	0.9102	91.02%
CYP2D6 inhibition	-	0.9401	94.01%
CYP1A2 inhibition	-	0.9134	91.34%
CYP2C8 inhibition	+	0.7795	77.95%
CYP inhibitory promiscuity	-	0.9550	95.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4615	46.15%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.5541	55.41%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7485	74.85%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6834	68.34%
skin sensitisation	-	0.9023	90.23%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8014	80.14%
Acute Oral Toxicity (c)	III	0.5521	55.21%
Estrogen receptor binding	+	0.7502	75.02%
Androgen receptor binding	+	0.7587	75.87%
Thyroid receptor binding	+	0.6740	67.40%
Glucocorticoid receptor binding	+	0.7891	78.91%
Aromatase binding	+	0.6682	66.82%
PPAR gamma	+	0.8234	82.34%
Honey bee toxicity	-	0.6201	62.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9433	94.33%

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	98.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.69%	96.77%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.77%	92.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.70%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	90.65%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.01%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.35%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.92%	97.79%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.55%	97.36%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	87.51%	92.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.85%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.71%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.92%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.57%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.06%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.47%	92.94%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	84.30%	95.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.44%	97.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.33%	97.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.19%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.05%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.37%	95.50%
CHEMBL290	Q13370	Phosphodiesterase 3B	81.84%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.69%	99.17%
CHEMBL1871	P10275	Androgen Receptor	81.57%	96.43%
CHEMBL5028	O14672	ADAM10	81.51%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.86%	95.17%
CHEMBL226	P30542	Adenosine A1 receptor	80.53%	95.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.17%	90.71%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.01%	95.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5326328
• LOTUS: LTS0006067
• wikiData: Q105110652