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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 8ec67008-7ae8-4d34-afb7-8c5cd9277f58
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1=C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1=C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18,21-30,37-43H,2,8-17H2,1,3-6H3
InChI Key VOJUDERLBZKDIW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O10
Molecular Weight 648.80 g/mol
Exact Mass 648.38734798 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.21
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7632 76.32%
Caco-2 - 0.8417 84.17%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7868 78.68%
OATP2B1 inhibitior - 0.5833 58.33%
OATP1B1 inhibitior + 0.8392 83.92%
OATP1B3 inhibitior - 0.3249 32.49%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior - 0.4541 45.41%
P-glycoprotein inhibitior + 0.6922 69.22%
P-glycoprotein substrate - 0.6384 63.84%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8436 84.36%
CYP3A4 inhibition - 0.8267 82.67%
CYP2C9 inhibition - 0.8882 88.82%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9420 94.20%
CYP1A2 inhibition - 0.8238 82.38%
CYP2C8 inhibition + 0.6837 68.37%
CYP inhibitory promiscuity - 0.9605 96.05%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7097 70.97%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.5506 55.06%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7540 75.40%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8998 89.98%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.4633 46.33%
Acute Oral Toxicity (c) III 0.7177 71.77%
Estrogen receptor binding + 0.6604 66.04%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding - 0.5444 54.44%
Glucocorticoid receptor binding + 0.6799 67.99%
Aromatase binding + 0.6468 64.68%
PPAR gamma + 0.6440 64.40%
Honey bee toxicity - 0.7455 74.55%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6850 68.50%
Fish aquatic toxicity + 0.9653 96.53%

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 98.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.90% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.27% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.38% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.06% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.19% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.89% 95.50%
CHEMBL2581 P07339 Cathepsin D 84.59% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.73% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.35% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.24% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.40% 89.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.71% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.07% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.81% 94.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.43% 95.83%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.42% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.26% 92.50%

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.
Rubus ellipticus

Cross-Links

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PubChem 85228830
LOTUS LTS0227274
wikiData Q105290214