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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8R,10R,12R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-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 a4be0440-9886-403e-80a4-261789126a1d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8R,10R,12R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H62O8/c1-31(2)13-9-14-36(8,44-31)20-10-16-35(7)26(20)21(38)18-24-33(5)15-12-25(32(3,4)23(33)11-17-34(24,35)6)43-30-29(41)28(40)27(39)22(19-37)42-30/h20-30,37-41H,9-19H2,1-8H3/t20?,21-,22-,23?,24?,25+,26?,27-,28+,29-,30+,33+,34-,35?,36?/m1/s1
InChI Key COZUZLCKOUNNJQ-BABYYJQJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O8
Molecular Weight 622.90 g/mol
Exact Mass 622.44446893 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8R,10R,12R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-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 + 0.6711 67.11%
Caco-2 - 0.8398 83.98%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7341 73.41%
OATP2B1 inhibitior - 0.5811 58.11%
OATP1B1 inhibitior + 0.8145 81.45%
OATP1B3 inhibitior + 0.8941 89.41%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8615 86.15%
P-glycoprotein inhibitior + 0.7373 73.73%
P-glycoprotein substrate - 0.8290 82.90%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8278 82.78%
CYP3A4 inhibition - 0.9049 90.49%
CYP2C9 inhibition - 0.8814 88.14%
CYP2C19 inhibition - 0.9218 92.18%
CYP2D6 inhibition - 0.9581 95.81%
CYP1A2 inhibition - 0.9111 91.11%
CYP2C8 inhibition + 0.5833 58.33%
CYP inhibitory promiscuity - 0.9472 94.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6940 69.40%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.6867 68.67%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6717 67.17%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8772 87.72%
skin sensitisation - 0.9343 93.43%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8483 84.83%
Acute Oral Toxicity (c) I 0.6067 60.67%
Estrogen receptor binding + 0.5370 53.70%
Androgen receptor binding + 0.7335 73.35%
Thyroid receptor binding - 0.5715 57.15%
Glucocorticoid receptor binding + 0.5480 54.80%
Aromatase binding + 0.6790 67.90%
PPAR gamma + 0.6002 60.02%
Honey bee toxicity - 0.6406 64.06%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8524 85.24%

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 96.80% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.45% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.30% 96.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.56% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 91.14% 97.79%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 89.89% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.64% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.50% 95.58%
CHEMBL237 P41145 Kappa opioid receptor 88.93% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.86% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.46% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.73% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.69% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.57% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.49% 92.94%
CHEMBL4302 P08183 P-glycoprotein 1 86.36% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.72% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.70% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.44% 89.05%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.40% 95.83%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.21% 95.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.05% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.98% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.17% 92.62%

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.
Galium verum
Panax ginseng

Cross-Links

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PubChem 6325774
NPASS NPC213491