Rubranoside B

Details

• Internal ID: abff806d-4a8e-4cfb-9fbe-cc7a2aa3fbbf
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (2S,3R,4S,5R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C24H32O9/c25-17-9-6-14(11-19(17)27)3-1-2-4-16(8-5-15-7-10-18(26)20(28)12-15)33-24-23(31)22(30)21(29)13-32-24/h6-7,9-12,16,21-31H,1-5,8,13H2/t16-,21-,22+,23-,24+/m1/s1
• InChI Key: PVCSOVFCVIEUFH-IGCYBFCNSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₉
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.20463259 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

• MEGxp0_000213
• CHEMBL1774775

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7073	70.73%
Caco-2	-	0.8061	80.61%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8152	81.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.8768	87.68%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7542	75.42%
BSEP inhibitior	+	0.7918	79.18%
P-glycoprotein inhibitior	+	0.5731	57.31%
P-glycoprotein substrate	-	0.5894	58.94%
CYP3A4 substrate	+	0.6009	60.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7878	78.78%
CYP3A4 inhibition	-	0.8549	85.49%
CYP2C9 inhibition	-	0.7743	77.43%
CYP2C19 inhibition	-	0.7253	72.53%
CYP2D6 inhibition	-	0.8669	86.69%
CYP1A2 inhibition	-	0.8323	83.23%
CYP2C8 inhibition	-	0.6147	61.47%
CYP inhibitory promiscuity	-	0.8771	87.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7039	70.39%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9026	90.26%
Skin irritation	-	0.8124	81.24%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	+	0.6722	67.22%
Human Ether-a-go-go-Related Gene inhibition	+	0.8417	84.17%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	-	0.7822	78.22%
skin sensitisation	-	0.8140	81.40%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.9289	92.89%
Acute Oral Toxicity (c)	III	0.7232	72.32%
Estrogen receptor binding	+	0.8199	81.99%
Androgen receptor binding	+	0.6422	64.22%
Thyroid receptor binding	+	0.6417	64.17%
Glucocorticoid receptor binding	-	0.5640	56.40%
Aromatase binding	+	0.5374	53.74%
PPAR gamma	+	0.7521	75.21%
Honey bee toxicity	-	0.6983	69.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8944	89.44%

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	99.60%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.88%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.63%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.49%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.30%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.81%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.36%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.81%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.06%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	85.93%	95.93%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.83%	96.37%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.39%	95.89%
CHEMBL2535	P11166	Glucose transporter	82.84%	98.75%
CHEMBL3891	P07384	Calpain 1	80.50%	93.04%

Plants that contains it

• Alnus firma
• Alnus hirsuta
• Alnus japonica
• Alnus rubra

Cross-Links

• PubChem: 24011643
• LOTUS: LTS0147840
• wikiData: Q105215389