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[10-[3,5-Dihydroxy-4-[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 abb503f1-8a77-4523-9efc-95ebfb023af1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [10-[3,5-dihydroxy-4-[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(CO7)O)OC8C(C(C(C(O8)CO)O)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(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C
InChI InChI=1S/C48H72O15/c1-43(2)18-27-26-12-13-31-44(3)16-15-33(62-41-38(57)39(28(52)22-59-41)63-42-37(56)36(55)35(54)29(21-49)60-42)45(4,23-50)30(44)14-17-46(31,5)47(26,6)20-34(48(27,24-51)19-32(43)53)61-40(58)25-10-8-7-9-11-25/h7-12,27-39,41-42,49-57H,13-24H2,1-6H3
InChI Key AUXRCEJKWSOKKB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72O15
Molecular Weight 889.10 g/mol
Exact Mass 888.48712159 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.21
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-[3,5-Dihydroxy-4-[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 - 0.8758 87.58%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8436 84.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7918 79.18%
OATP1B3 inhibitior - 0.5165 51.65%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.9400 94.00%
P-glycoprotein inhibitior + 0.7515 75.15%
P-glycoprotein substrate + 0.5390 53.90%
CYP3A4 substrate + 0.7443 74.43%
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 + 0.8008 80.08%
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 - 0.9061 90.61%
Skin irritation - 0.6472 64.72%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.5940 59.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7864 78.64%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7341 73.41%
skin sensitisation - 0.8886 88.86%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.7294 72.94%
Acute Oral Toxicity (c) III 0.7318 73.18%
Estrogen receptor binding + 0.8056 80.56%
Androgen receptor binding + 0.7448 74.48%
Thyroid receptor binding + 0.5250 52.50%
Glucocorticoid receptor binding + 0.7382 73.82%
Aromatase binding + 0.5761 57.61%
PPAR gamma + 0.7973 79.73%
Honey bee toxicity - 0.7083 70.83%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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 96.95% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.89% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.31% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.01% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.46% 98.95%
CHEMBL5028 O14672 ADAM10 90.10% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.27% 89.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.66% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.14% 94.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.09% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.12% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.91% 99.23%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 84.53% 91.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.89% 95.89%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.84% 92.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.51% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.06% 91.07%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.82% 94.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.49% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.60% 99.17%

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 162962530
LOTUS LTS0053245
wikiData Q104919234