PlantaeDB Logo
Login Sign-up

1-O-[5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] 3-O-(5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate

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 c48e7f61-bd94-420f-bec6-59f3936d992c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name 1-O-[5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] 3-O-(5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate
SMILES (Canonical) CC(=CCOC(=O)CC(=O)OC1C(=C)C2CCC3C1(C2)CCC4C3(CCCC4(C)C)C)CCC5C(=C)CCC6C5(CCCC6(C)C)C
SMILES (Isomeric) CC(=CCOC(=O)CC(=O)OC1C(=C)C2CCC3C1(C2)CCC4C3(CCCC4(C)C)C)CCC5C(=C)CCC6C5(CCCC6(C)C)C
InChI InChI=1S/C43H66O4/c1-28(12-15-32-29(2)13-16-33-39(4,5)20-10-22-41(32,33)8)19-25-46-36(44)26-37(45)47-38-30(3)31-14-17-35-42(9)23-11-21-40(6,7)34(42)18-24-43(35,38)27-31/h19,31-35,38H,2-3,10-18,20-27H2,1,4-9H3
InChI Key MVCQNWZGEMLNNR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H66O4
Molecular Weight 647.00 g/mol
Exact Mass 646.49611058 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 12.60
Atomic LogP (AlogP) 10.96
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-O-[5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] 3-O-(5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 - 0.8145 81.45%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7968 79.68%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.8161 81.61%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9752 97.52%
P-glycoprotein inhibitior + 0.7717 77.17%
P-glycoprotein substrate + 0.5408 54.08%
CYP3A4 substrate + 0.7142 71.42%
CYP2C9 substrate - 0.7904 79.04%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.8519 85.19%
CYP2C9 inhibition - 0.6502 65.02%
CYP2C19 inhibition - 0.7704 77.04%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.8006 80.06%
CYP2C8 inhibition + 0.7432 74.32%
CYP inhibitory promiscuity - 0.7995 79.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5865 58.65%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.5285 52.85%
Skin corrosion - 0.9630 96.30%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6425 64.25%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.7614 76.14%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6162 61.62%
Acute Oral Toxicity (c) III 0.5569 55.69%
Estrogen receptor binding + 0.8005 80.05%
Androgen receptor binding + 0.6774 67.74%
Thyroid receptor binding - 0.5063 50.63%
Glucocorticoid receptor binding + 0.6425 64.25%
Aromatase binding + 0.6343 63.43%
PPAR gamma + 0.6415 64.15%
Honey bee toxicity - 0.7292 72.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.18% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 95.07% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.79% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.68% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.11% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.56% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.97% 96.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.95% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.59% 94.33%
CHEMBL2581 P07339 Cathepsin D 87.09% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.71% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.47% 97.50%
CHEMBL5028 O14672 ADAM10 85.46% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.26% 91.24%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.21% 89.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.21% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.94% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.75% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.66% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 83.30% 94.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.16% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.34% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.61% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.59% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.08% 96.90%

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.
Nardia succulenta

Cross-Links

Top
PubChem 163059578
LOTUS LTS0056670
wikiData Q105172932