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(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-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 d404c1b5-92b3-481e-bc94-9c23620badeb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H70O10/c1-21-12-15-39(6)18-19-41(8)24(29(39)22(21)2)10-11-27-40(7)16-14-28(38(4,5)26(40)13-17-42(27,41)9)51-37-34(48)32(46)35(25(20-43)50-37)52-36-33(47)31(45)30(44)23(3)49-36/h10,21-23,25-37,43-48H,11-20H2,1-9H3/t21-,22+,23+,25-,26+,27-,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,39-,40+,41-,42-/m1/s1
InChI Key NHOLNHLXQDZXMP-YKKGSOAQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O10
Molecular Weight 735.00 g/mol
Exact Mass 734.49689843 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.70
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-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 + 0.7025 70.25%
Caco-2 - 0.8756 87.56%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7966 79.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8366 83.66%
OATP1B3 inhibitior - 0.3083 30.83%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.7557 75.57%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate - 0.7655 76.55%
CYP3A4 substrate + 0.7112 71.12%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9134 91.34%
CYP2C9 inhibition - 0.8864 88.64%
CYP2C19 inhibition - 0.9059 90.59%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.8093 80.93%
CYP2C8 inhibition + 0.6604 66.04%
CYP inhibitory promiscuity - 0.8885 88.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6063 60.63%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.5995 59.95%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.8647 86.47%
Human Ether-a-go-go-Related Gene inhibition + 0.7918 79.18%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8793 87.93%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.8650 86.50%
Acute Oral Toxicity (c) III 0.7716 77.16%
Estrogen receptor binding + 0.6892 68.92%
Androgen receptor binding + 0.7227 72.27%
Thyroid receptor binding - 0.5963 59.63%
Glucocorticoid receptor binding + 0.6170 61.70%
Aromatase binding + 0.6724 67.24%
PPAR gamma + 0.7045 70.45%
Honey bee toxicity - 0.6677 66.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5150 51.50%
Fish aquatic toxicity + 0.9466 94.66%

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 97.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.22% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.80% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.55% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.47% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.27% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.41% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.23% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.68% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.95% 96.21%
CHEMBL1937 Q92769 Histone deacetylase 2 81.58% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.56% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.39% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.14% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 81.02% 95.93%

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.
Ichnocarpus frutescens

Cross-Links

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PubChem 162847044
LOTUS LTS0243004
wikiData Q105179507