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7-[5'-[[2-acetamido-3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]amino]-3-oxopropyl]sulfanylmethyl]-6-acetyloxy-8-hydroxy-4a,7-dimethyl-2',4,4'-trioxospiro[2,4b,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-3,3'-oxolane]-2-yl]hepta-2,4,6-trienoic acid

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 c71583b4-17c7-435c-86e4-c95b353ab1bf
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name 7-[5'-[[2-acetamido-3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]amino]-3-oxopropyl]sulfanylmethyl]-6-acetyloxy-8-hydroxy-4a,7-dimethyl-2',4,4'-trioxospiro[2,4b,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-3,3'-oxolane]-2-yl]hepta-2,4,6-trienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H62N2O21S/c1-18-26(66-20(3)51)14-24-23(31(18)54)12-11-21-13-22(9-7-5-6-8-10-29(52)53)46(43(64)45(21,24)4)40(62)28(68-44(46)65)17-70-16-25(47-19(2)50)41(63)48-30-33(56)32(55)27(15-49)67-42(30)69-39-37(60)35(58)34(57)36(59)38(39)61/h5-12,18,21-28,30-39,42,49,54-61H,13-17H2,1-4H3,(H,47,50)(H,48,63)(H,52,53)
InChI Key UVXKPNMTXXZBGO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H62N2O21S
Molecular Weight 1011.10 g/mol
Exact Mass 1010.35657816 g/mol
Topological Polar Surface Area (TPSA) 408.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -4.07
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[5'-[[2-acetamido-3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]amino]-3-oxopropyl]sulfanylmethyl]-6-acetyloxy-8-hydroxy-4a,7-dimethyl-2',4,4'-trioxospiro[2,4b,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-3,3'-oxolane]-2-yl]hepta-2,4,6-trienoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6545 65.45%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.3965 39.65%
OATP2B1 inhibitior - 0.8639 86.39%
OATP1B1 inhibitior + 0.7932 79.32%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.9046 90.46%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9141 91.41%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.7840 78.40%
CYP3A4 substrate + 0.7467 74.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8794 87.94%
CYP3A4 inhibition - 0.8876 88.76%
CYP2C9 inhibition - 0.8861 88.61%
CYP2C19 inhibition - 0.8983 89.83%
CYP2D6 inhibition - 0.9101 91.01%
CYP1A2 inhibition - 0.8976 89.76%
CYP2C8 inhibition + 0.7521 75.21%
CYP inhibitory promiscuity - 0.8244 82.44%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5892 58.92%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7569 75.69%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7845 78.45%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5394 53.94%
skin sensitisation - 0.8484 84.84%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6669 66.69%
Acute Oral Toxicity (c) III 0.5452 54.52%
Estrogen receptor binding + 0.8055 80.55%
Androgen receptor binding + 0.7252 72.52%
Thyroid receptor binding + 0.6050 60.50%
Glucocorticoid receptor binding + 0.7053 70.53%
Aromatase binding + 0.5516 55.16%
PPAR gamma + 0.7955 79.55%
Honey bee toxicity - 0.5940 59.40%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.6556 65.56%

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 98.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.50% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.72% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.76% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.68% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.29% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.90% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.33% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.31% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.13% 86.33%
CHEMBL4208 P20618 Proteasome component C5 86.89% 90.00%
CHEMBL5028 O14672 ADAM10 86.37% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.98% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.59% 91.19%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.51% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.37% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.18% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.89% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.88% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 82.99% 90.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.81% 95.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.81% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.79% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.39% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 80.07% 95.38%

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 75107494
LOTUS LTS0228393
wikiData Q104199009