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Saccharocarcin A

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 7dac0084-2c0d-4d22-aec1-205dcae91b3b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name N-[6-[[17-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C67H101NO20/c1-15-41-16-17-42-24-34(6)57(87-53-29-65(13,77)61(39(11)82-53)68-40(12)69)32(4)22-30(2)44-19-18-43-55(66(44,14)62(74)54-63(75)67(42,28-41)88-64(54)76)31(3)23-33(5)58(43)84-51-26-47(72)59(37(9)80-51)85-52-27-48(83-49-21-20-45(70)35(7)78-49)60(38(10)81-52)86-50-25-46(71)56(73)36(8)79-50/h16-19,22,24,31-33,35-39,41-53,55-61,70-74,77H,15,20-21,23,25-29H2,1-14H3,(H,68,69)
InChI Key WBJMUCNBAGLXQP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C67H101NO20
Molecular Weight 1240.50 g/mol
Exact Mass 1239.69169461 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.60
H-Bond Acceptor 20
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Saccharocarcin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9539 95.39%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5650 56.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8072 80.72%
OATP1B3 inhibitior + 0.9051 90.51%
MATE1 inhibitior - 0.9646 96.46%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9893 98.93%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.8461 84.61%
CYP3A4 substrate + 0.7627 76.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8783 87.83%
CYP3A4 inhibition - 0.6862 68.62%
CYP2C9 inhibition - 0.8121 81.21%
CYP2C19 inhibition - 0.8439 84.39%
CYP2D6 inhibition - 0.9308 93.08%
CYP1A2 inhibition - 0.8826 88.26%
CYP2C8 inhibition + 0.7886 78.86%
CYP inhibitory promiscuity - 0.7705 77.05%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4595 45.95%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.6621 66.21%
Skin corrosion - 0.9140 91.40%
Ames mutagenesis + 0.5130 51.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7776 77.76%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8422 84.22%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7515 75.15%
Acute Oral Toxicity (c) III 0.5306 53.06%
Estrogen receptor binding + 0.7932 79.32%
Androgen receptor binding + 0.7653 76.53%
Thyroid receptor binding + 0.6726 67.26%
Glucocorticoid receptor binding + 0.8185 81.85%
Aromatase binding + 0.6483 64.83%
PPAR gamma + 0.8357 83.57%
Honey bee toxicity - 0.6101 61.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9440 94.40%

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 99.61% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.17% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.24% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.22% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.03% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.54% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.08% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.49% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.71% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.04% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.98% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.34% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 88.15% 94.73%
CHEMBL4208 P20618 Proteasome component C5 86.63% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.61% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.46% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.25% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 82.82% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.73% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.72% 92.50%
CHEMBL5028 O14672 ADAM10 82.69% 97.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.69% 90.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.29% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.81% 95.64%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.68% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.43% 94.45%

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 76171128
LOTUS LTS0046389
wikiData Q104200067