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[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2E,4E)-deca-2,4-dienoate

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 702cd9ba-91da-4e0d-abae-2afc58249e96
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2E,4E)-deca-2,4-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H50O10/c1-9-11-12-13-14-15-16-17-30(41)45-31-23(4)35(8,19-18-22(3)10-2)29-21-27(40)20-28-33(43-25(6)38)46-34(44-26(7)39)36(28,29)32(31)42-24(5)37/h10,14-17,20,23,27,29,31-34,40H,2-3,9,11-13,18-19,21H2,1,4-8H3/b15-14+,17-16+/t23-,27+,29+,31-,32+,33+,34+,35-,36-/m1/s1
InChI Key KAIWHFAEAXEXOF-YNJQKTHUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50O10
Molecular Weight 642.80 g/mol
Exact Mass 642.34039779 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 5.80
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2E,4E)-deca-2,4-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9943 99.43%
Caco-2 - 0.8171 81.71%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5927 59.27%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.7898 78.98%
OATP1B3 inhibitior + 0.8719 87.19%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9543 95.43%
P-glycoprotein inhibitior + 0.8201 82.01%
P-glycoprotein substrate + 0.6489 64.89%
CYP3A4 substrate + 0.7114 71.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition + 0.7738 77.38%
CYP2C9 inhibition - 0.8013 80.13%
CYP2C19 inhibition - 0.7971 79.71%
CYP2D6 inhibition - 0.9283 92.83%
CYP1A2 inhibition - 0.7657 76.57%
CYP2C8 inhibition + 0.7389 73.89%
CYP inhibitory promiscuity - 0.8775 87.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5328 53.28%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9137 91.37%
Skin irritation + 0.7237 72.37%
Skin corrosion - 0.9129 91.29%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7934 79.34%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8527 85.27%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6524 65.24%
Acute Oral Toxicity (c) III 0.5195 51.95%
Estrogen receptor binding + 0.7958 79.58%
Androgen receptor binding + 0.7206 72.06%
Thyroid receptor binding + 0.5406 54.06%
Glucocorticoid receptor binding + 0.7720 77.20%
Aromatase binding + 0.6414 64.14%
PPAR gamma + 0.6827 68.27%
Honey bee toxicity - 0.6861 68.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9969 99.69%

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 99.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.62% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.86% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.79% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 94.17% 83.82%
CHEMBL2581 P07339 Cathepsin D 93.50% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.15% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.80% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.01% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.36% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.04% 94.80%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.47% 89.34%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.18% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 85.21% 89.63%
CHEMBL340 P08684 Cytochrome P450 3A4 84.81% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 84.30% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.90% 92.94%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.39% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.87% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.61% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.53% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.49% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 81.36% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.11% 97.09%

Plants that contains it

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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.
Casearia rupestris

Cross-Links

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PubChem 162822771
LOTUS LTS0138310
wikiData Q105137844