PlantaeDB Logo
Login Sign-up

3-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID a80da9d7-6968-4231-a884-b06a210bdcac
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)O
InChI InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(48-10)50-13-7-15(37)19-17(8-13)51-29(12-4-5-14(36)16(6-12)47-3)30(23(19)41)53-34-31(26(44)21(39)11(2)49-34)54-33-28(46)25(43)22(40)18(9-35)52-33/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3
InChI Key MCPOCJDUBGVQPQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H42O20
Molecular Weight 770.70 g/mol
Exact Mass 770.22694372 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.88
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5088 50.88%
Caco-2 - 0.9100 91.00%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6030 60.30%
OATP2B1 inhibitior - 0.5733 57.33%
OATP1B1 inhibitior + 0.9294 92.94%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8656 86.56%
P-glycoprotein inhibitior + 0.5761 57.61%
P-glycoprotein substrate + 0.5510 55.10%
CYP3A4 substrate + 0.6612 66.12%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9371 93.71%
CYP2C9 inhibition - 0.9410 94.10%
CYP2C19 inhibition - 0.9438 94.38%
CYP2D6 inhibition - 0.9518 95.18%
CYP1A2 inhibition - 0.9134 91.34%
CYP2C8 inhibition + 0.8027 80.27%
CYP inhibitory promiscuity - 0.7474 74.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7050 70.50%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.8406 84.06%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis - 0.6529 65.29%
Human Ether-a-go-go-Related Gene inhibition + 0.7018 70.18%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9409 94.09%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9159 91.59%
Acute Oral Toxicity (c) III 0.6685 66.85%
Estrogen receptor binding + 0.7926 79.26%
Androgen receptor binding + 0.5636 56.36%
Thyroid receptor binding + 0.5131 51.31%
Glucocorticoid receptor binding + 0.5491 54.91%
Aromatase binding - 0.4852 48.52%
PPAR gamma + 0.7307 73.07%
Honey bee toxicity - 0.6959 69.59%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7605 76.05%

Targets

Top

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 99.36% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.66% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.04% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.22% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.78% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.11% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.52% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.00% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.82% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.17% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.26% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.67% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.96% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 88.31% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.84% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.01% 95.78%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.37% 96.21%
CHEMBL4208 P20618 Proteasome component C5 82.80% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.11% 97.09%
CHEMBL3194 P02766 Transthyretin 81.60% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.52% 95.89%

Plants that contains it

Top
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.
Sedum sarmentosum

Cross-Links

Top
PubChem 162977581
LOTUS LTS0035917
wikiData Q105161364