PlantaeDB Logo
Login Sign-up

6-[4-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-(3-hydroxy-2,6-dimethylhepta-1,5-dienyl)-3a,7-dimethyl-1,2,3,5,7,7a-hexahydroinden-4-one

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 2144dadc-38fc-4501-9df0-f5a62238ae5a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-(3-hydroxy-2,6-dimethylhepta-1,5-dienyl)-3a,7-dimethyl-1,2,3,5,7,7a-hexahydroinden-4-one
SMILES (Canonical) CC1C2CCCC2(C(=O)C(C1(CC=C(C)C(CC=C(C)C)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)O)O)O)C=C(C)C(CC=C(C)C)O)C
SMILES (Isomeric) CC1C2CCCC2(C(=O)C(C1(CC=C(C)C(CC=C(C)C)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)O)O)O)C=C(C)C(CC=C(C)C)O)C
InChI InChI=1S/C42H68O12/c1-21(2)13-15-30(43)24(6)20-29-38(49)41(10)18-11-12-28(41)25(7)42(29,50)19-17-23(5)31(16-14-22(3)4)53-39-36(48)34(46)37(27(9)52-39)54-40-35(47)33(45)32(44)26(8)51-40/h13-14,17,20,25-37,39-40,43-48,50H,11-12,15-16,18-19H2,1-10H3
InChI Key IPNCRIZBOSAWLA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H68O12
Molecular Weight 765.00 g/mol
Exact Mass 764.47107760 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6-[4-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-(3-hydroxy-2,6-dimethylhepta-1,5-dienyl)-3a,7-dimethyl-1,2,3,5,7,7a-hexahydroinden-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8635 86.35%
Caco-2 - 0.8746 87.46%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7140 71.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8720 87.20%
OATP1B3 inhibitior + 0.8391 83.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9433 94.33%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate + 0.5590 55.90%
CYP3A4 substrate + 0.7101 71.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition - 0.8425 84.25%
CYP2C9 inhibition - 0.8956 89.56%
CYP2C19 inhibition - 0.8972 89.72%
CYP2D6 inhibition - 0.9330 93.30%
CYP1A2 inhibition - 0.8944 89.44%
CYP2C8 inhibition + 0.5462 54.62%
CYP inhibitory promiscuity - 0.9068 90.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6172 61.72%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9130 91.30%
Skin irritation + 0.5935 59.35%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6941 69.41%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5778 57.78%
skin sensitisation - 0.8270 82.70%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7037 70.37%
Acute Oral Toxicity (c) I 0.5560 55.60%
Estrogen receptor binding + 0.8133 81.33%
Androgen receptor binding + 0.6872 68.72%
Thyroid receptor binding - 0.4913 49.13%
Glucocorticoid receptor binding + 0.7530 75.30%
Aromatase binding + 0.6585 65.85%
PPAR gamma + 0.7567 75.67%
Honey bee toxicity - 0.6145 61.45%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9735 97.35%

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 98.19% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.82% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.71% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.35% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.04% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.31% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.72% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.18% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.67% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.61% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.73% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 85.55% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.11% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.49% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 83.48% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.92% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.75% 91.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.61% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.32% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.20% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.09% 100.00%

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 73999956
LOTUS LTS0234610
wikiData Q105117335