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Divostroside

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 52b6099f-94a2-4dde-8df4-3d88192accab
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O
SMILES (Isomeric) C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O
InChI InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23-,25-,26+,27+,28-,29+,30-/m0/s1
InChI Key LEORFFVSVUWAEY-KKFKOBSISA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O8
Molecular Weight 534.70 g/mol
Exact Mass 534.31926842 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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76704-78-4
Sarmentogenin-L-diginosid [German]
Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy)-11,14-dihydroxy-, (3-beta,5-beta,11-alpha)-
Sarmentogenin 3-O-alpha-L-diginoside
CHEBI:4669
DTXSID101112982
3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
LS-52392
C08864
Q27106434
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Divostroside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9798 97.98%
Caco-2 - 0.7908 79.08%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.8327 83.27%
OATP2B1 inhibitior - 0.5856 58.56%
OATP1B1 inhibitior + 0.9406 94.06%
OATP1B3 inhibitior + 0.9669 96.69%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7155 71.55%
P-glycoprotein inhibitior - 0.4301 43.01%
P-glycoprotein substrate + 0.8211 82.11%
CYP3A4 substrate + 0.7161 71.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9037 90.37%
CYP3A4 inhibition - 0.8680 86.80%
CYP2C9 inhibition - 0.9034 90.34%
CYP2C19 inhibition - 0.9307 93.07%
CYP2D6 inhibition - 0.9449 94.49%
CYP1A2 inhibition - 0.8908 89.08%
CYP2C8 inhibition - 0.7957 79.57%
CYP inhibitory promiscuity - 0.9083 90.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4946 49.46%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9315 93.15%
Skin irritation + 0.4908 49.08%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7206 72.06%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.8268 82.68%
skin sensitisation - 0.9088 90.88%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7505 75.05%
Acute Oral Toxicity (c) I 0.7754 77.54%
Estrogen receptor binding + 0.7800 78.00%
Androgen receptor binding + 0.8259 82.59%
Thyroid receptor binding - 0.6045 60.45%
Glucocorticoid receptor binding + 0.7294 72.94%
Aromatase binding + 0.6946 69.46%
PPAR gamma + 0.5503 55.03%
Honey bee toxicity - 0.6431 64.31%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9566 95.66%

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 98.08% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.80% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.49% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.57% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.34% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.06% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.74% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.41% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.72% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.99% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.14% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.89% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.77% 97.14%
CHEMBL1871 P10275 Androgen Receptor 83.82% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.11% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.81% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.69% 99.23%
CHEMBL2581 P07339 Cathepsin D 82.69% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.36% 95.89%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.72% 91.38%
CHEMBL5255 O00206 Toll-like receptor 4 81.25% 92.50%

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.
Allium sativum
Strophanthus divaricatus

Cross-Links

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PubChem 441857
NPASS NPC263072
LOTUS LTS0101447
wikiData Q27106434