Borassoside F

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	5af12a71-13a4-4ea9-b3c3-4ccf162acd65
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name	(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
SMILES (Isomeric)	C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1
InChI	InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21-,22-,23-,24-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48+,49-,50-,51-/m0/s1
InChI Key	OZIHYFWYFUSXIS-IRWCZYOXSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₁H₈₂O₂₀
Molecular Weight	1015.20 g/mol
Exact Mass	1014.53994500 g/mol
Topological Polar Surface Area (TPSA)	295.00 Å²
XlogP	0.20
Atomic LogP (AlogP)	0.09
H-Bond Acceptor	20
H-Bond Donor	10
Rotatable Bonds	9

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6670	66.70%
Caco-2	-	0.8845	88.45%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7312	73.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9077	90.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8964	89.64%
P-glycoprotein inhibitior	+	0.7372	73.72%
P-glycoprotein substrate	+	0.5135	51.35%
CYP3A4 substrate	+	0.7473	74.73%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9365	93.65%
CYP2C9 inhibition	-	0.9317	93.17%
CYP2C19 inhibition	-	0.9163	91.63%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.8611	86.11%
CYP2C8 inhibition	+	0.7529	75.29%
CYP inhibitory promiscuity	-	0.8619	86.19%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4702	47.02%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9077	90.77%
Skin irritation	-	0.5365	53.65%
Skin corrosion	-	0.9419	94.19%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7981	79.81%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.9875	98.75%
skin sensitisation	-	0.9151	91.51%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7997	79.97%
Acute Oral Toxicity (c)	III	0.4854	48.54%
Estrogen receptor binding	+	0.8641	86.41%
Androgen receptor binding	+	0.7192	71.92%
Thyroid receptor binding	+	0.5331	53.31%
Glucocorticoid receptor binding	+	0.6608	66.08%
Aromatase binding	+	0.6718	67.18%
PPAR gamma	+	0.7876	78.76%
Honey bee toxicity	-	0.5574	55.74%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9347	93.47%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.17%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.04%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.45%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.82%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	91.20%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.19%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.98%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.96%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.80%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.69%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.04%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.65%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.37%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.34%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.92%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.84%	94.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.83%	94.50%
CHEMBL2581	P07339	Cathepsin D	81.54%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	81.49%	98.10%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.99%	92.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.47%	91.71%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.44%	97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Calocedrus macrolepis

Calophyllum lanigerum

Canarium muelleri

Capsicum baccatum

Carissa spinarum

Conioselinum tataricum

Daphniphyllum subverticillatum