PlantaeDB Logo
Login Sign-up

Altromycin D

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 4a091924-0104-45eb-8de9-07b8c95e7d12
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides
IUPAC Name methyl 2-[10-[4-(dimethylamino)-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate
SMILES (Canonical) CC1C(C(CC(O1)C(C2=C3C(=O)C=C(OC3=C4C(=C2)C(=O)C5=C(C4=O)C(=C(C=C5)C6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)(C)N(C)C)O)C8(C(O8)C)C)(C(=O)OC)O)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)C(C2=C3C(=O)C=C(OC3=C4C(=C2)C(=O)C5=C(C4=O)C(=C(C=C5)C6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)(C)N(C)C)O)C8(C(O8)C)C)(C(=O)OC)O)OC)O
InChI InChI=1S/C47H59NO17/c1-19-37(50)28(57-9)16-32(61-19)47(56,44(55)59-11)26-14-25-35(42-36(26)27(49)15-31(63-42)46(6)22(4)65-46)41(54)34-24(39(25)52)13-12-23(40(34)53)30-18-45(5,48(7)8)43(21(3)60-30)64-33-17-29(58-10)38(51)20(2)62-33/h12-15,19-22,28-30,32-33,37-38,43,50-51,53,56H,16-18H2,1-11H3
InChI Key CSPDCSMLEJFUJJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H59NO17
Molecular Weight 910.00 g/mol
Exact Mass 909.37829941 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 18
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

Top
128461-01-8
Octonic acid, 3,7-anhydro-4,8-dideoxy-2-C-(2-(2,3-dimethyloxiranyl)-7,12-dihydro-11-hydroxy-4,7,12-trioxo-10-(2,3,6-trideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-D-ribo-hexopyranosyl)-3-(dimethylamino)-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-4H-anthra(1,2-b)pyran-5-yl)-5-O-methyl-, methyl ester
AKOS040746550
methyl 2-[10-[4-(dimethylamino)-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate

2D Structure

Top
2D Structure of Altromycin D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8301 83.01%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3796 37.96%
OATP2B1 inhibitior - 0.7138 71.38%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9060 90.60%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9286 92.86%
P-glycoprotein inhibitior + 0.7540 75.40%
P-glycoprotein substrate + 0.8494 84.94%
CYP3A4 substrate + 0.7535 75.35%
CYP2C9 substrate - 0.6206 62.06%
CYP2D6 substrate - 0.8390 83.90%
CYP3A4 inhibition - 0.5330 53.30%
CYP2C9 inhibition - 0.7989 79.89%
CYP2C19 inhibition - 0.8048 80.48%
CYP2D6 inhibition - 0.8190 81.90%
CYP1A2 inhibition - 0.5543 55.43%
CYP2C8 inhibition + 0.7367 73.67%
CYP inhibitory promiscuity - 0.8468 84.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5056 50.56%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.7949 79.49%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis + 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4257 42.57%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8870 88.70%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5996 59.96%
Acute Oral Toxicity (c) III 0.5014 50.14%
Estrogen receptor binding + 0.8192 81.92%
Androgen receptor binding + 0.7622 76.22%
Thyroid receptor binding + 0.6085 60.85%
Glucocorticoid receptor binding + 0.8178 81.78%
Aromatase binding + 0.6589 65.89%
PPAR gamma + 0.8017 80.17%
Honey bee toxicity - 0.6661 66.61%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9407 94.07%

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 99.77% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.20% 89.00%
CHEMBL2581 P07339 Cathepsin D 98.11% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 97.80% 95.64%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 93.30% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 93.19% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.79% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.52% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.32% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.06% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.00% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.57% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.53% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 90.49% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.82% 96.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.18% 85.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.77% 91.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.63% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.62% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.34% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.03% 100.00%
CHEMBL240 Q12809 HERG 86.45% 89.76%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.25% 100.00%
CHEMBL2535 P11166 Glucose transporter 86.01% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.66% 96.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.39% 92.88%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 83.90% 90.48%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.07% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.00% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.45% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.08% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.84% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 80.15% 95.93%

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.
There are no matching plants.

Cross-Links

Top
PubChem 195572
LOTUS LTS0207941
wikiData Q105103196