PlantaeDB Logo
Login Sign-up

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-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-carboxylic acid

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

Top
Internal ID ff7f479a-3b17-451c-bfc6-95b264cc2711
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-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-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H66O14/c1-37(2)14-16-42(36(50)51)17-15-40(5)21(22(42)18-37)8-9-25-38(3)12-11-26(39(4,20-43)24(38)10-13-41(25,40)6)55-34-30(47)27(44)23(19-53-34)54-35-31(48)28(45)29(46)32(56-35)33(49)52-7/h8,22-32,34-35,43-48H,9-20H2,1-7H3,(H,50,51)/t22-,23-,24+,25+,26-,27-,28-,29-,30+,31+,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1
InChI Key IBFXQNKAPDIXMA-PMXJPVRFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H66O14
Molecular Weight 795.00 g/mol
Exact Mass 794.44525677 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-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-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7095 70.95%
Caco-2 - 0.8827 88.27%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 0.8765 87.65%
OATP1B1 inhibitior + 0.7921 79.21%
OATP1B3 inhibitior - 0.3603 36.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8471 84.71%
P-glycoprotein inhibitior + 0.7606 76.06%
P-glycoprotein substrate - 0.5475 54.75%
CYP3A4 substrate + 0.7329 73.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8825 88.25%
CYP3A4 inhibition - 0.9142 91.42%
CYP2C9 inhibition - 0.8703 87.03%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9480 94.80%
CYP1A2 inhibition - 0.8810 88.10%
CYP2C8 inhibition + 0.7532 75.32%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.6660 66.60%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6652 66.52%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8977 89.77%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.7305 73.05%
Estrogen receptor binding + 0.7763 77.63%
Androgen receptor binding + 0.7344 73.44%
Thyroid receptor binding - 0.6147 61.47%
Glucocorticoid receptor binding + 0.7201 72.01%
Aromatase binding + 0.6935 69.35%
PPAR gamma + 0.7618 76.18%
Honey bee toxicity - 0.7131 71.31%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9479 94.79%

Targets

Top

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.45% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.82% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.28% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.48% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.01% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.32% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.09% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.49% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.94% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.91% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.86% 94.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.44% 96.09%
CHEMBL5028 O14672 ADAM10 84.20% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.27% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.71% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.39% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.31% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.57% 95.50%

Plants that contains it

Top
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

Top
PubChem 163104378
LOTUS LTS0000332
wikiData Q105036494