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Desacetylravidomycin

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 e1bde4dc-0200-4476-9849-4b6cf416a65f
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 4-[(2R,3S,4R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-8-ethenyl-1-hydroxy-10,12-dimethoxynaphtho[1,2-c]isochromen-6-one
SMILES (Canonical) CC1C(C(C(C(O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C=C)OC)OC)O)N(C)C)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C=C)OC)OC)O)N(C)C)O
InChI InChI=1S/C29H31NO8/c1-7-14-10-17-21(19(11-14)35-5)16-12-20(36-6)23-18(31)9-8-15(22(23)27(16)38-29(17)34)28-26(33)24(30(3)4)25(32)13(2)37-28/h7-13,24-26,28,31-33H,1H2,2-6H3/t13-,24-,25-,26+,28-/m1/s1
InChI Key ZHXCTIMNNKVMJM-JSPLCZCHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H31NO8
Molecular Weight 521.60 g/mol
Exact Mass 521.20496695 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.58
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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Deacetylravidomycin
88580-27-2
4-[(2R,3S,4R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-8-ethenyl-1-hydroxy-10,12-dimethoxynaphtho[1,2-c]isochromen-6-one
4-((2R,3S,4R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl)-8-ethenyl-1-hydroxy-10,12-dimethoxynaphtho(1,2-c)isochromen-6-one
RefChem:132123
AY-26,623
SCHEMBL29887099
DTXSID401008241
4-((2R,3S,4R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)-1-hydroxy-10,12-dimethoxy-8-vinyl-6H-dibenzo[c,h]chromen-6-one
6H-Benzo(d)naphtho(1,2-b)pyran-6-one, 4-(3,6-dideoxy-3-(dimethylamino)-alpha-altopyranosyl)-10,12-dimethoxy-8-ethenyl-1-hydroxy-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Desacetylravidomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6747 67.47%
Caco-2 - 0.7437 74.37%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5295 52.95%
OATP2B1 inhibitior - 0.7108 71.08%
OATP1B1 inhibitior + 0.8960 89.60%
OATP1B3 inhibitior + 0.9035 90.35%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8340 83.40%
P-glycoprotein inhibitior + 0.7364 73.64%
P-glycoprotein substrate - 0.5087 50.87%
CYP3A4 substrate + 0.6743 67.43%
CYP2C9 substrate - 0.8093 80.93%
CYP2D6 substrate - 0.7072 70.72%
CYP3A4 inhibition + 0.6695 66.95%
CYP2C9 inhibition - 0.6605 66.05%
CYP2C19 inhibition + 0.7323 73.23%
CYP2D6 inhibition - 0.7973 79.73%
CYP1A2 inhibition + 0.5317 53.17%
CYP2C8 inhibition + 0.5835 58.35%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4626 46.26%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7984 79.84%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis + 0.5863 58.63%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8694 86.94%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8239 82.39%
Acute Oral Toxicity (c) III 0.6722 67.22%
Estrogen receptor binding + 0.7080 70.80%
Androgen receptor binding + 0.7275 72.75%
Thyroid receptor binding + 0.6022 60.22%
Glucocorticoid receptor binding + 0.7410 74.10%
Aromatase binding + 0.5776 57.76%
PPAR gamma + 0.7272 72.72%
Honey bee toxicity - 0.6890 68.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9477 94.77%

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 99.46% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.84% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.73% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.74% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.72% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.97% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.40% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 90.32% 91.49%
CHEMBL2535 P11166 Glucose transporter 90.30% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.82% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.31% 94.00%
CHEMBL4530 P00488 Coagulation factor XIII 85.30% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.97% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.55% 99.23%
CHEMBL1255126 O15151 Protein Mdm4 82.71% 90.20%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.05% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.15% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.61% 90.71%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.22% 98.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 55833
LOTUS LTS0174460
wikiData Q76005489