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[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,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 41604167-0fe1-4bf5-859e-e4e0a50653fd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H66O13/c1-35(2)13-15-40(34(49)54-32-30(29(47)28(46)24(18-42)52-32)53-33-31(48)41(50,20-44)21-51-33)16-14-38(5)22(23(40)17-35)7-8-26-36(3)11-10-27(45)37(4,19-43)25(36)9-12-39(26,38)6/h7,23-33,42-48,50H,8-21H2,1-6H3
InChI Key ILUVVNPGQVGPRW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O13
Molecular Weight 767.00 g/mol
Exact Mass 766.45034216 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,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 + 0.8593 85.93%
Caco-2 - 0.8659 86.59%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 0.8686 86.86%
OATP1B1 inhibitior + 0.8618 86.18%
OATP1B3 inhibitior - 0.2138 21.38%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6366 63.66%
P-glycoprotein inhibitior + 0.7544 75.44%
P-glycoprotein substrate - 0.6500 65.00%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 0.7973 79.73%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9081 90.81%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.6478 64.78%
CYP inhibitory promiscuity - 0.9357 93.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7361 73.61%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.5511 55.11%
Acute Oral Toxicity (c) III 0.6216 62.16%
Estrogen receptor binding + 0.6793 67.93%
Androgen receptor binding + 0.7439 74.39%
Thyroid receptor binding - 0.5731 57.31%
Glucocorticoid receptor binding + 0.6652 66.52%
Aromatase binding + 0.6338 63.38%
PPAR gamma + 0.6762 67.62%
Honey bee toxicity - 0.7156 71.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6650 66.50%
Fish aquatic toxicity + 0.9565 95.65%

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 96.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.44% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.30% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.34% 95.17%
CHEMBL4302 P08183 P-glycoprotein 1 92.61% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.82% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.66% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 90.22% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.16% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.01% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.64% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.17% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.34% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.68% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.57% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.51% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.50% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.13% 94.23%
CHEMBL2581 P07339 Cathepsin D 81.99% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 81.26% 92.50%
CHEMBL5028 O14672 ADAM10 81.15% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.99% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.86% 97.21%

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.
There are no matching plants.

Cross-Links

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PubChem 163087193
LOTUS LTS0090903
wikiData Q105115481