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Ustilaginoidin C

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

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Internal ID 7cfd2a09-8ba1-47ee-8a5c-8387809e57b6
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 4,5,6-trihydroxy-2-(hydroxymethyl)-9-[4,5,6-trihydroxy-2-(hydroxymethyl)-8-oxobenzo[g]chromen-9-yl]benzo[g]chromen-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H18O12/c29-7-9-1-13(31)25-19(39-9)3-11-21(15(33)5-17(35)23(11)27(25)37)22-12-4-20-26(14(32)2-10(8-30)40-20)28(38)24(12)18(36)6-16(22)34/h1-6,29-32,35-38H,7-8H2
InChI Key FWJHQWCRXXCBSI-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H18O12
Molecular Weight 546.40 g/mol
Exact Mass 546.07982601 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP -2.00
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 3

Synonyms

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Ustilaginoidin-c
Ustilaginoidine C
24YJB567GW
UNII-24YJB567GW
59231-32-2
(9,9'-Bi-4H-naphtho(2,3-b)pyran)-4,4'-dione, 5,5',6,6',8,8'-hexahydroxy-2,2'-bis(hydroxymethyl)-, (9R)-
(9R)-5,5',6,6',8,8'-Hexahydroxy-2,2'-bis(hydroxymethyl)(9,9'-bi-4H-naphtho(2,3-b)pyran)-4,4'-dione
CHEBI:194128
(6S,9R)-6,9-dihydro-5,5',6,6',8,8'-hexahydroxy-2,2'-bis(hydroxymethyl)-[9,9'-bi-4H-naphtho[2,3-b]pyran]-4,4'-dione
(9M)-5,5',6,6',8,8'-hexahydroxy-2,2'-bis(hydroxymethyl)-4H,4'H-[9,9'-binaphtho[2,3-b]pyran]-4,4'-dione
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ustilaginoidin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6623 66.23%
Caco-2 - 0.8763 87.63%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.5421 54.21%
OATP2B1 inhibitior + 0.5802 58.02%
OATP1B1 inhibitior + 0.8631 86.31%
OATP1B3 inhibitior + 0.9305 93.05%
MATE1 inhibitior + 0.5200 52.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7817 78.17%
P-glycoprotein inhibitior - 0.4923 49.23%
P-glycoprotein substrate - 0.8163 81.63%
CYP3A4 substrate - 0.5552 55.52%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8468 84.68%
CYP3A4 inhibition - 0.7340 73.40%
CYP2C9 inhibition - 0.5317 53.17%
CYP2C19 inhibition - 0.8081 80.81%
CYP2D6 inhibition - 0.9327 93.27%
CYP1A2 inhibition - 0.8777 87.77%
CYP2C8 inhibition - 0.7988 79.88%
CYP inhibitory promiscuity - 0.5643 56.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6889 68.89%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.6625 66.25%
Skin irritation - 0.7992 79.92%
Skin corrosion - 0.9510 95.10%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7077 70.77%
Micronuclear + 0.6759 67.59%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8795 87.95%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8461 84.61%
Acute Oral Toxicity (c) II 0.3461 34.61%
Estrogen receptor binding + 0.9037 90.37%
Androgen receptor binding + 0.7326 73.26%
Thyroid receptor binding - 0.5467 54.67%
Glucocorticoid receptor binding + 0.8011 80.11%
Aromatase binding + 0.5783 57.83%
PPAR gamma + 0.8569 85.69%
Honey bee toxicity - 0.9357 93.57%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.6769 67.69%

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 99.35% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.37% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.70% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.74% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.19% 95.56%
CHEMBL3194 P02766 Transthyretin 85.32% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 84.87% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.65% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.51% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.33% 99.15%

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.
There are no matching plants.

Cross-Links

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PubChem 135798379
LOTUS LTS0092878
wikiData Q105003318