PlantaeDB Logo
Login Sign-up

Saccharosacrin B

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 bd888ce5-fef6-4a05-a12e-5879715d872f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name N-[6-[[(7E,11E)-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-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-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) CCCC1CC23C(C=C1)C=C(C(C(C=C(C4C=CC5C(C4(C(=C(C2=O)C(=O)O3)O)C)C(CC(C5OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)OC9CCC(C(O9)C)O)O)C)C)C)C)OC1CC(C(C(O1)C)NC(=O)C)(C)O)C
SMILES (Isomeric) CCCC1CC23C(C=C1)/C=C(/C(C(/C=C(/C4C=CC5C(C4(C(=C(C2=O)C(=O)O3)O)C)C(CC(C5OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)OC9CCC(C(O9)C)O)O)C)C)\C)C)OC1CC(C(C(O1)C)NC(=O)C)(C)O)\C
InChI InChI=1S/C68H103NO20/c1-15-16-42-17-18-43-25-35(6)58(88-54-30-66(13,78)62(40(11)83-54)69-41(12)70)33(4)23-31(2)45-20-19-44-56(67(45,14)63(75)55-64(76)68(43,29-42)89-65(55)77)32(3)24-34(5)59(44)85-52-27-48(73)60(38(9)81-52)86-53-28-49(84-50-22-21-46(71)36(7)79-50)61(39(10)82-53)87-51-26-47(72)57(74)37(8)80-51/h17-20,23,25,32-34,36-40,42-54,56-62,71-75,78H,15-16,21-22,24,26-30H2,1-14H3,(H,69,70)/b31-23+,35-25+,63-55?
InChI Key FTJFZVCDBWMLHW-RYWINWIOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C68H103NO20
Molecular Weight 1254.50 g/mol
Exact Mass 1253.70734467 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.99
H-Bond Acceptor 20
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Saccharosacrin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9568 95.68%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5951 59.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8081 80.81%
OATP1B3 inhibitior + 0.9111 91.11%
MATE1 inhibitior - 0.9646 96.46%
OCT2 inhibitior - 0.8822 88.22%
BSEP inhibitior + 0.9877 98.77%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.8540 85.40%
CYP3A4 substrate + 0.7601 76.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8783 87.83%
CYP3A4 inhibition - 0.6553 65.53%
CYP2C9 inhibition - 0.8293 82.93%
CYP2C19 inhibition - 0.8500 85.00%
CYP2D6 inhibition - 0.9318 93.18%
CYP1A2 inhibition - 0.8799 87.99%
CYP2C8 inhibition + 0.7864 78.64%
CYP inhibitory promiscuity - 0.7980 79.80%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4583 45.83%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.6486 64.86%
Skin corrosion - 0.9182 91.82%
Ames mutagenesis + 0.5130 51.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7799 77.99%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6425 64.25%
skin sensitisation - 0.8473 84.73%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7860 78.60%
Acute Oral Toxicity (c) III 0.5410 54.10%
Estrogen receptor binding + 0.7906 79.06%
Androgen receptor binding + 0.7619 76.19%
Thyroid receptor binding + 0.6740 67.40%
Glucocorticoid receptor binding + 0.8261 82.61%
Aromatase binding + 0.6434 64.34%
PPAR gamma + 0.8352 83.52%
Honey bee toxicity - 0.6206 62.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9760 97.60%

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 99.50% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.96% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.73% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.09% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.38% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.79% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 92.74% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.20% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.68% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.26% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.18% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.61% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 87.35% 89.63%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.10% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.09% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.98% 94.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.40% 97.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.22% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.84% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 83.76% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.30% 95.64%
CHEMBL5255 O00206 Toll-like receptor 4 82.85% 92.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.71% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.67% 93.56%
CHEMBL4208 P20618 Proteasome component C5 81.77% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.09% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.17% 94.00%

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 139583177
LOTUS LTS0066289
wikiData Q75055307