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(2S,3R,4S,5R,6R)-2-[(2S,3R,4R,5R,6S)-2-[(3S)-5-[(1S,2R,4S,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 fd3fea6d-4e30-4b0c-a349-d320bd48850a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2S,3R,4S,5R,6R)-2-[(2S,3R,4R,5R,6S)-2-[(3S)-5-[(1S,2R,4S,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H64O15/c1-9-36(6,53-35-32(29(45)25(41)20(5)49-35)52-33-30(46)27(43)24(40)19(4)48-33)13-14-37(7)18(3)15-23(38(8)17(2)11-10-12-22(37)38)51-34-31(47)28(44)26(42)21(16-39)50-34/h9,11,18-35,39-47H,1,10,12-16H2,2-8H3/t18-,19-,20+,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36-,37+,38+/m1/s1
InChI Key XCPDQADDRLSFKF-BJYLWKITSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H64O15
Molecular Weight 760.90 g/mol
Exact Mass 760.42452133 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.00
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R,6R)-2-[(2S,3R,4R,5R,6S)-2-[(3S)-5-[(1S,2R,4S,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5913 59.13%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7125 71.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior - 0.2170 21.70%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.7057 70.57%
P-glycoprotein inhibitior + 0.7310 73.10%
P-glycoprotein substrate - 0.5730 57.30%
CYP3A4 substrate + 0.6976 69.76%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9035 90.35%
CYP2C9 inhibition - 0.8770 87.70%
CYP2C19 inhibition - 0.8637 86.37%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.8213 82.13%
CYP2C8 inhibition + 0.6608 66.08%
CYP inhibitory promiscuity - 0.9129 91.29%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7058 70.58%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.5811 58.11%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7823 78.23%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9061 90.61%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.7866 78.66%
Acute Oral Toxicity (c) III 0.5657 56.57%
Estrogen receptor binding + 0.7113 71.13%
Androgen receptor binding + 0.6733 67.33%
Thyroid receptor binding - 0.5132 51.32%
Glucocorticoid receptor binding + 0.6137 61.37%
Aromatase binding + 0.6582 65.82%
PPAR gamma + 0.7060 70.60%
Honey bee toxicity - 0.6119 61.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9654 96.54%

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 98.29% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.68% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.02% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.31% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.28% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.41% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 87.17% 94.73%
CHEMBL2581 P07339 Cathepsin D 87.06% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.88% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.23% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.28% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.82% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.42% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.12% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 81.00% 99.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.81% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.69% 96.61%

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.
Dicranopteris pedata

Cross-Links

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PubChem 101936068
LOTUS LTS0205757
wikiData Q105325294