PlantaeDB Logo
Login Sign-up

10-[3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde

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 25cb1226-6aac-46a3-807c-2f75ba0719aa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)C=O)O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)C=O)O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C
InChI InChI=1S/C53H86O23/c1-48(2)14-23-22-8-9-29-50(5)12-11-32(49(3,4)28(50)10-13-51(29,6)52(22,7)16-31(59)53(23,21-57)30(58)15-48)74-47-43(35(62)27(20-69-47)73-44-39(66)36(63)33(60)24(17-54)70-44)76-46-41(68)38(65)42(26(19-56)72-46)75-45-40(67)37(64)34(61)25(18-55)71-45/h8,21,23-47,54-56,58-68H,9-20H2,1-7H3
InChI Key UFSPIXDWWJZKPR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C53H86O23
Molecular Weight 1091.20 g/mol
Exact Mass 1090.55598899 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -2.77
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 10-[3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8856 88.56%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7720 77.20%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9114 91.14%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate - 0.6592 65.92%
CYP3A4 substrate + 0.7316 73.16%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7091 70.91%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6095 60.95%
Human Ether-a-go-go-Related Gene inhibition + 0.7847 78.47%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8552 85.52%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8192 81.92%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8188 81.88%
Androgen receptor binding + 0.7402 74.02%
Thyroid receptor binding + 0.5171 51.71%
Glucocorticoid receptor binding + 0.7362 73.62%
Aromatase binding + 0.6324 63.24%
PPAR gamma + 0.7995 79.95%
Honey bee toxicity - 0.6179 61.79%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9411 94.11%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.40% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.71% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.13% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.68% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.34% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.22% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.13% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.41% 97.36%
CHEMBL2581 P07339 Cathepsin D 84.40% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.52% 96.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.21% 93.00%
CHEMBL5028 O14672 ADAM10 82.01% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.89% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.50% 97.33%
CHEMBL1937 Q92769 Histone deacetylase 2 80.87% 94.75%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.71% 90.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.08% 94.33%

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.
Lysimachia thyrsiflora

Cross-Links

Top
PubChem 162916942
LOTUS LTS0042340
wikiData Q105272086