Olivieroside C

Details

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Internal ID cda4af79-bcc4-4cdb-90ab-768474199a9b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (3S,4R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
SMILES (Canonical) C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O
SMILES (Isomeric) C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI InChI=1S/C22H30O14/c1-2-8-9-3-4-31-19(30)10(9)7-32-20(8)36-22-17(29)18(14(26)12(6-24)34-22)35-21-16(28)15(27)13(25)11(5-23)33-21/h2-3,7-8,11-18,20-29H,1,4-6H2/t8-,11-,12-,13-,14-,15+,16-,17-,18+,20+,21+,22+/m1/s1
InChI Key UGOIKQCSAJUIQN-QUSSSZBTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H30O14
Molecular Weight 518.50 g/mol
Exact Mass 518.16355563 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -3.85
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Olivieroside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5678 56.78%
Caco-2 - 0.8808 88.08%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6837 68.37%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8671 86.71%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7411 74.11%
P-glycoprotein inhibitior - 0.7072 70.72%
P-glycoprotein substrate - 0.8717 87.17%
CYP3A4 substrate + 0.5848 58.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8676 86.76%
CYP3A4 inhibition - 0.9097 90.97%
CYP2C9 inhibition - 0.8997 89.97%
CYP2C19 inhibition - 0.8303 83.03%
CYP2D6 inhibition - 0.8926 89.26%
CYP1A2 inhibition - 0.8880 88.80%
CYP2C8 inhibition - 0.7219 72.19%
CYP inhibitory promiscuity - 0.8274 82.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7111 71.11%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9344 93.44%
Skin irritation - 0.7881 78.81%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3854 38.54%
Micronuclear - 0.7041 70.41%
Hepatotoxicity - 0.7517 75.17%
skin sensitisation - 0.8417 84.17%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.5940 59.40%
Acute Oral Toxicity (c) III 0.3768 37.68%
Estrogen receptor binding + 0.6965 69.65%
Androgen receptor binding + 0.6603 66.03%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.6102 61.02%
Aromatase binding + 0.6673 66.73%
PPAR gamma + 0.7155 71.55%
Honey bee toxicity - 0.6902 69.02%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7075 70.75%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.52% 91.11%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 96.57% 83.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.68% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.66% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 89.30% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.84% 89.00%
CHEMBL2581 P07339 Cathepsin D 85.62% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 85.45% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.31% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.88% 97.25%
CHEMBL4208 P20618 Proteasome component C5 82.78% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.91% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.09% 100.00%
CHEMBL4530 P00488 Coagulation factor XIII 81.04% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.61% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.17% 99.17%

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.
Gentiana crassicaulis
Gentiana dahurica
Gentiana macrophylla
Gentiana olivieri
Gentiana straminea

Cross-Links

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PubChem 10577817
NPASS NPC289547
LOTUS LTS0104827
wikiData Q105272477