Borassoside C

Details

• Internal ID: f8e731ea-0849-4433-be38-690d4a2ea3bb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1S,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19C(CC(CO9)CO)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19[C@H](C[C@@H](CO9)CO)O
• InChI: InChI=1S/C45H72O18/c1-18-30-27(63-45(18)29(48)12-21(15-46)17-56-45)14-26-24-7-6-22-13-23(8-10-43(22,4)25(24)9-11-44(26,30)5)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(28(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h6,18-21,23-42,46-55H,7-17H2,1-5H3/t18-,19-,20-,21+,23-,24+,25-,26-,27-,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-/m0/s1
• InChI Key: HMDYSOWCVAYVMA-HQYSTUFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₈
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.47186544 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.82
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8899	88.99%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8906	89.06%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8413	84.13%
P-glycoprotein inhibitior	+	0.7271	72.71%
P-glycoprotein substrate	+	0.6040	60.40%
CYP3A4 substrate	+	0.7495	74.95%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.7661	76.61%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9134	91.34%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7935	79.35%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.9601	96.01%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8376	83.76%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8519	85.19%
Androgen receptor binding	+	0.7316	73.16%
Thyroid receptor binding	-	0.5616	56.16%
Glucocorticoid receptor binding	+	0.5858	58.58%
Aromatase binding	+	0.6799	67.99%
PPAR gamma	+	0.7558	75.58%
Honey bee toxicity	-	0.5739	57.39%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9176	91.76%

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	98.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.79%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	98.25%	95.00%
CHEMBL226	P30542	Adenosine A1 receptor	96.80%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.59%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.89%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.99%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.51%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.77%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.30%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	87.25%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.89%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.55%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.17%	96.61%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.43%	89.05%
CHEMBL1871	P10275	Androgen Receptor	82.36%	96.43%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.83%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.54%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.04%	92.62%

Plants that contains it

• Aconitum forrestii
• Adenium obesum
• Berkheya radula
• Borassus flabellifer
• Buxus rolfei
• Calocedrus macrolepis
• Calophyllum lanigerum
• Canarium muelleri
• Capsicum baccatum
• Carissa spinarum
• Conioselinum tataricum
• Daphniphyllum subverticillatum
• Euphorbia wallichii
• Garcinia latissima
• Gentianella bellidifolia
• Lycopodium paniculatum
• Lygodium flexuosum
• Marchantia polymorpha
• Microlepia marginata
• Mikania oblongifolia
• Mollugo cerviana
• Nageia wallichiana
• Neoboutonia mannii
• Parkia javanica
• Paullinia pinnata
• Piper puberulum
• Ranunculus bulbosus
• Salvia viridis
• Sarcococca hookeriana
• Sideritis condensata
• Solanum virginianum

Cross-Links

• PubChem: 102155845
• NPASS: NPC77112
• LOTUS: LTS0100555
• wikiData: Q105030465