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6,9,12,15,18,23,27,32-Octamethyl-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),4,19,22,32-pentaene-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

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Internal ID 2fae0ebe-7a56-41fc-a449-75f2c93ed1c8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 6,9,12,15,18,23,27,32-octamethyl-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),4,19,22,32-pentaene-13,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H56O4/c1-24(2)29-12-11-26(4)42-14-13-27(5)43(42,22-29)46-33-20-30-36(28(6)37(33)47-42)31(44)21-35-39(30,8)16-18-40(9)34-19-25(3)32(45)23-38(34,7)15-17-41(35,40)10/h13,20-21,25-26,29,34H,1,11-12,14-19,22-23H2,2-10H3
InChI Key LOWWDIRSVDSRPS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H56O4
Molecular Weight 636.90 g/mol
Exact Mass 636.41786026 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 10.10
Atomic LogP (AlogP) 10.21
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,9,12,15,18,23,27,32-Octamethyl-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),4,19,22,32-pentaene-13,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 - 0.7603 76.03%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7642 76.42%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9942 99.42%
P-glycoprotein inhibitior + 0.8456 84.56%
P-glycoprotein substrate + 0.6804 68.04%
CYP3A4 substrate + 0.7350 73.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8162 81.62%
CYP3A4 inhibition - 0.7192 71.92%
CYP2C9 inhibition - 0.7929 79.29%
CYP2C19 inhibition - 0.7371 73.71%
CYP2D6 inhibition - 0.9013 90.13%
CYP1A2 inhibition + 0.5396 53.96%
CYP2C8 inhibition + 0.8011 80.11%
CYP inhibitory promiscuity - 0.7977 79.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6337 63.37%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.6174 61.74%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.6837 68.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7437 74.37%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.7827 78.27%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7042 70.42%
Acute Oral Toxicity (c) III 0.4795 47.95%
Estrogen receptor binding + 0.7996 79.96%
Androgen receptor binding + 0.7761 77.61%
Thyroid receptor binding + 0.6900 69.00%
Glucocorticoid receptor binding + 0.8468 84.68%
Aromatase binding + 0.7490 74.90%
PPAR gamma + 0.7005 70.05%
Honey bee toxicity - 0.6781 67.81%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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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 98.56% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.78% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.05% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.48% 92.94%
CHEMBL1871 P10275 Androgen Receptor 94.07% 96.43%
CHEMBL2581 P07339 Cathepsin D 93.22% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.14% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.33% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.82% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.09% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.95% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.09% 99.23%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 87.63% 86.00%
CHEMBL4208 P20618 Proteasome component C5 87.31% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.25% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.71% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.25% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.12% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.38% 97.21%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 83.83% 95.52%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.99% 97.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.10% 93.40%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.98% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.86% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.33% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.75% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.45% 93.04%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.29% 89.05%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73316571
LOTUS LTS0134584
wikiData Q105154963