PlantaeDB Logo
Login Sign-up

6,9,15,18,23,27,32-Heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione

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 57a4ef2e-fbe0-4cac-bec3-f26f645033ea
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione
SMILES (Canonical) CC1CCC(CC23C1(CC=C2C)OC4=C(O3)C=C5C(=C4C)C(=O)CC6C5(CCC7(C6(CCC8(C7CCC(=O)C8)C)C)C)C)C(=C)C
SMILES (Isomeric) CC1CCC(CC23C1(CC=C2C)OC4=C(O3)C=C5C(=C4C)C(=O)CC6C5(CCC7(C6(CCC8(C7CCC(=O)C8)C)C)C)C)C(=C)C
InChI InChI=1S/C42H56O4/c1-24(2)28-11-10-25(3)41-15-14-26(4)42(41,22-28)45-32-20-30-35(27(5)36(32)46-41)31(44)21-34-38(30,7)17-19-39(8)33-13-12-29(43)23-37(33,6)16-18-40(34,39)9/h14,20,25,28,33-34H,1,10-13,15-19,21-23H2,2-9H3
InChI Key BFMIALGEXJWOGF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C42H56O4
Molecular Weight 624.90 g/mol
Exact Mass 624.41786026 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 9.80
Atomic LogP (AlogP) 10.04
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6,9,15,18,23,27,32-Heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 - 0.7475 74.75%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7263 72.63%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8517 85.17%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9920 99.20%
P-glycoprotein inhibitior + 0.8317 83.17%
P-glycoprotein substrate + 0.6159 61.59%
CYP3A4 substrate + 0.7210 72.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7835 78.35%
CYP3A4 inhibition - 0.6685 66.85%
CYP2C9 inhibition - 0.8210 82.10%
CYP2C19 inhibition - 0.7172 71.72%
CYP2D6 inhibition - 0.9127 91.27%
CYP1A2 inhibition + 0.5837 58.37%
CYP2C8 inhibition + 0.7827 78.27%
CYP inhibitory promiscuity - 0.7943 79.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6553 65.53%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.6250 62.50%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.7637 76.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7564 75.64%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7692 76.92%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7397 73.97%
Acute Oral Toxicity (c) III 0.4701 47.01%
Estrogen receptor binding + 0.7930 79.30%
Androgen receptor binding + 0.7656 76.56%
Thyroid receptor binding + 0.6433 64.33%
Glucocorticoid receptor binding + 0.8406 84.06%
Aromatase binding + 0.7437 74.37%
PPAR gamma + 0.7041 70.41%
Honey bee toxicity - 0.6506 65.06%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
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 99.22% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.59% 92.94%
CHEMBL2581 P07339 Cathepsin D 95.55% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.56% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.48% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.91% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.61% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.42% 94.45%
CHEMBL1871 P10275 Androgen Receptor 90.36% 96.43%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.79% 93.40%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.41% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.31% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.23% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.21% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.28% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.07% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.75% 95.89%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.74% 86.00%
CHEMBL4208 P20618 Proteasome component C5 84.21% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.91% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 82.54% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.49% 91.07%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.42% 82.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.33% 94.00%

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 162908485
LOTUS LTS0122903
wikiData Q105156624