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Alpindenoside 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

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Internal ID 093199f2-a37a-431a-8f8b-13a80aa2c1a0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6aR,8S,10aR,10bS)-4-hydroxy-7,7,10a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-8-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5C4CC(OC5O)C6=CCOC6=O)C)COC(=O)C)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5[C@@H]4C[C@@H](OC5O)C6=CCOC6=O)C)COC(=O)C)O)O)O)O)O
InChI InChI=1S/C34H52O15/c1-14-23(36)25(38)27(40)31(45-14)49-28-26(39)24(37)20(13-44-15(2)35)47-32(28)48-22-8-10-34(5)18-12-19(17-9-11-43-29(17)41)46-30(42)16(18)6-7-21(34)33(22,3)4/h9,14,16,18-28,30-32,36-40,42H,6-8,10-13H2,1-5H3/t14-,16+,18-,19+,20+,21-,22-,23-,24+,25+,26-,27+,28+,30?,31-,32-,34+/m0/s1
InChI Key IMSTVEZCJJRGPI-INQZPJAISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H52O15
Molecular Weight 700.80 g/mol
Exact Mass 700.33062095 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.35
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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((2R,3S,4S,5R,6R)-6-(((2S,4R,4as,6ar,8S,10as,10BS)-4-hydroxy-7,7,10a-trimethyl-2-(5-oxo-2,5-dihydrofuran-3-yl)-dodecahydro-1H-naphtho(2,1-c)pyran-8-yl)oxy)-3,4-dihydroxy-5-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl acetic acid
[(2R,3S,4S,5R,6R)-6-{[(2S,4R,4as,6ar,8S,10as,10BS)-4-hydroxy-7,7,10a-trimethyl-2-(5-oxo-2,5-dihydrofuran-3-yl)-dodecahydro-1H-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetic acid
RefChem:111415
1169760-94-4
CHEMBL540741

2D Structure

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2D Structure of Alpindenoside D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8437 84.37%
Caco-2 - 0.8874 88.74%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8889 88.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8287 82.87%
OATP1B3 inhibitior + 0.8661 86.61%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6778 67.78%
P-glycoprotein inhibitior + 0.7082 70.82%
P-glycoprotein substrate - 0.5636 56.36%
CYP3A4 substrate + 0.7408 74.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8937 89.37%
CYP3A4 inhibition - 0.9254 92.54%
CYP2C9 inhibition - 0.8178 81.78%
CYP2C19 inhibition - 0.8863 88.63%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.9060 90.60%
CYP2C8 inhibition + 0.6462 64.62%
CYP inhibitory promiscuity - 0.8804 88.04%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5696 56.96%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9195 91.95%
Skin irritation - 0.5992 59.92%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.7537 75.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7741 77.41%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7673 76.73%
skin sensitisation - 0.9035 90.35%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9207 92.07%
Acute Oral Toxicity (c) I 0.7082 70.82%
Estrogen receptor binding + 0.7368 73.68%
Androgen receptor binding + 0.6873 68.73%
Thyroid receptor binding - 0.6012 60.12%
Glucocorticoid receptor binding + 0.6544 65.44%
Aromatase binding + 0.6671 66.71%
PPAR gamma + 0.6778 67.78%
Honey bee toxicity - 0.6313 63.13%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9898 98.98%

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 99.00% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.75% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.52% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.31% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.15% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 91.21% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.05% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.05% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.30% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.95% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.58% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.22% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.17% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.50% 92.50%
CHEMBL5028 O14672 ADAM10 83.19% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 82.30% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.83% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.64% 85.14%

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 45272457
LOTUS LTS0044547
wikiData Q105115919