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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,8S,9R,10aS,10bR)-8,9-dihydroxy-2-[(3R,4S)-4-hydroxy-3-methylpentyl]-4a,4b,7,7,10a-pentamethyl-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 2d2a6b76-136a-4494-9123-c66ca2fc0f5a
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,8S,9R,10aS,10bR)-8,9-dihydroxy-2-[(3R,4S)-4-hydroxy-3-methylpentyl]-4a,4b,7,7,10a-pentamethyl-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58O10/c1-19(20(2)38)10-13-36(31(44)46-30-28(42)27(41)26(40)23(18-37)45-30)15-14-34(6)21(16-36)8-9-25-33(5)17-22(39)29(43)32(3,4)24(33)11-12-35(25,34)7/h8-9,16,19-20,22-30,37-43H,10-15,17-18H2,1-7H3/t19-,20+,22-,23-,24-,25-,26-,27+,28-,29-,30+,33+,34-,35-,36+/m1/s1
InChI Key SIVJXPZDODNUNP-KBQKSEQVSA-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 3.80
Atomic LogP (AlogP) 2.60
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 7

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,8S,9R,10aS,10bR)-8,9-dihydroxy-2-[(3R,4S)-4-hydroxy-3-methylpentyl]-4a,4b,7,7,10a-pentamethyl-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 + 0.8801 88.01%
Caco-2 - 0.8294 82.94%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8621 86.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8135 81.35%
OATP1B3 inhibitior - 0.4639 46.39%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6318 63.18%
BSEP inhibitior + 0.5795 57.95%
P-glycoprotein inhibitior + 0.7059 70.59%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7167 71.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8551 85.51%
CYP3A4 inhibition - 0.8273 82.73%
CYP2C9 inhibition - 0.8223 82.23%
CYP2C19 inhibition - 0.8762 87.62%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.7790 77.90%
CYP2C8 inhibition + 0.5406 54.06%
CYP inhibitory promiscuity - 0.9350 93.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7101 71.01%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9183 91.83%
Skin irritation - 0.5623 56.23%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7185 71.85%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8891 88.91%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7725 77.25%
Acute Oral Toxicity (c) III 0.7938 79.38%
Estrogen receptor binding + 0.6755 67.55%
Androgen receptor binding + 0.7429 74.29%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7134 71.34%
Aromatase binding + 0.6263 62.63%
PPAR gamma + 0.6346 63.46%
Honey bee toxicity - 0.7119 71.19%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9604 96.04%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.13% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.04% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.90% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 93.77% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.00% 95.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.56% 94.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.49% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.86% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.28% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.09% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.27% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.45% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.04% 91.07%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.77% 92.78%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.22% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.72% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.54% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.87% 89.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.28% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.61% 96.47%

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 102424799
LOTUS LTS0146470
wikiData Q105254093