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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7S,8R,10aS,10bR)-8-hydroxy-7-(hydroxymethyl)-2-[(3R,4S)-4-hydroxy-3-methylpentyl]-4a,4b,7,10a-tetramethyl-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

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 19841035-3ebc-4444-82eb-f8edc64c65bd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7S,8R,10aS,10bR)-8-hydroxy-7-(hydroxymethyl)-2-[(3R,4S)-4-hydroxy-3-methylpentyl]-4a,4b,7,10a-tetramethyl-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58O10/c1-20(21(2)39)9-14-36(31(44)46-30-29(43)28(42)27(41)23(18-37)45-30)16-15-34(5)22(17-36)7-8-25-32(3)12-11-26(40)33(4,19-38)24(32)10-13-35(25,34)6/h7-8,17,20-21,23-30,37-43H,9-16,18-19H2,1-6H3/t20-,21+,23-,24+,25-,26-,27-,28+,29-,30+,32+,33-,34-,35-,36+/m1/s1
InChI Key UZTMYBNYYOCNHL-VCBAEVIOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O10
Molecular Weight 650.80 g/mol
Exact Mass 650.40299804 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.60
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7S,8R,10aS,10bR)-8-hydroxy-7-(hydroxymethyl)-2-[(3R,4S)-4-hydroxy-3-methylpentyl]-4a,4b,7,10a-tetramethyl-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7816 78.16%
Caco-2 - 0.8333 83.33%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8204 82.04%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8428 84.28%
OATP1B3 inhibitior - 0.3793 37.93%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.6189 61.89%
P-glycoprotein inhibitior + 0.7141 71.41%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7236 72.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8551 85.51%
CYP3A4 inhibition - 0.8962 89.62%
CYP2C9 inhibition - 0.9176 91.76%
CYP2C19 inhibition - 0.8899 88.99%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8393 83.93%
CYP2C8 inhibition + 0.5362 53.62%
CYP inhibitory promiscuity - 0.9592 95.92%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6960 69.60%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.5684 56.84%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis - 0.7707 77.07%
Human Ether-a-go-go-Related Gene inhibition + 0.8263 82.63%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7283 72.83%
skin sensitisation - 0.9134 91.34%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6404 64.04%
Acute Oral Toxicity (c) III 0.7112 71.12%
Estrogen receptor binding + 0.6631 66.31%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding - 0.5369 53.69%
Glucocorticoid receptor binding + 0.6870 68.70%
Aromatase binding + 0.6186 61.86%
PPAR gamma + 0.6145 61.45%
Honey bee toxicity - 0.7176 71.76%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity + 0.9323 93.23%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.29% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.15% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.75% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.69% 94.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.53% 97.25%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 90.09% 92.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.83% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.74% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.46% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.32% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.38% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.15% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.53% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.25% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.69% 96.47%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.48% 91.07%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.15% 95.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.01% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 80.42% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.18% 89.34%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.13% 94.00%

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.
Diospyros kaki

Cross-Links

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PubChem 102424798
LOTUS LTS0231989
wikiData Q105282457