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[10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate

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 c19850d0-2f06-4bdd-a9ae-efe4a3fb37c5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)CO)OC(=O)C6=CC=CC=C6)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)CO)OC(=O)C6=CC=CC=C6)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
InChI InChI=1S/C49H74O16/c1-44(2)18-27-26-12-13-31-45(3)16-15-33(64-43-40(38(58)36(56)29(22-51)62-43)65-42-39(59)37(57)35(55)28(21-50)61-42)46(4,23-52)30(45)14-17-47(31,5)48(26,6)20-34(49(27,24-53)19-32(44)54)63-41(60)25-10-8-7-9-11-25/h7-12,27-40,42-43,50-59H,13-24H2,1-6H3
InChI Key PFKUXHMIHJHOPX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H74O16
Molecular Weight 919.10 g/mol
Exact Mass 918.49768627 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8335 83.35%
Caco-2 - 0.8754 87.54%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8436 84.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8269 82.69%
OATP1B3 inhibitior - 0.5165 51.65%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.9063 90.63%
P-glycoprotein inhibitior + 0.7540 75.40%
P-glycoprotein substrate - 0.5866 58.66%
CYP3A4 substrate + 0.7385 73.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8589 85.89%
CYP3A4 inhibition - 0.8328 83.28%
CYP2C9 inhibition - 0.8586 85.86%
CYP2C19 inhibition - 0.8669 86.69%
CYP2D6 inhibition - 0.9257 92.57%
CYP1A2 inhibition - 0.8320 83.20%
CYP2C8 inhibition + 0.7944 79.44%
CYP inhibitory promiscuity - 0.9495 94.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6268 62.68%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.6472 64.72%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.6895 68.95%
Human Ether-a-go-go-Related Gene inhibition + 0.7581 75.81%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6966 69.66%
skin sensitisation - 0.8886 88.86%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.5732 57.32%
Acute Oral Toxicity (c) III 0.7318 73.18%
Estrogen receptor binding + 0.7956 79.56%
Androgen receptor binding + 0.7481 74.81%
Thyroid receptor binding + 0.5260 52.60%
Glucocorticoid receptor binding + 0.7387 73.87%
Aromatase binding + 0.5794 57.94%
PPAR gamma + 0.7969 79.69%
Honey bee toxicity - 0.7288 72.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9750 97.50%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.45% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.25% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.84% 91.11%
CHEMBL5028 O14672 ADAM10 88.41% 97.50%
CHEMBL2581 P07339 Cathepsin D 87.88% 98.95%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 87.66% 91.65%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.57% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.88% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.31% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.72% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.07% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.15% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.98% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.65% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.37% 100.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.27% 89.44%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.63% 92.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.58% 89.00%

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.
Phyllanthus velutinus

Cross-Links

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PubChem 14167328
LOTUS LTS0238419
wikiData Q105207820