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[1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-hydroxyoctanoate

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 6e405915-59e5-49c7-bcd5-a73a3ae4dca2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name [1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-hydroxyoctanoate
SMILES (Canonical) CCCCCC(CC(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C)O
SMILES (Isomeric) CCCCCC(CC(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C)O
InChI InChI=1S/C32H48O9/c1-8-10-11-12-23(35)16-28(37)40-24-17-25-29(38-21(5)33)41-30(39-22(6)34)32(25)26(18-24)31(7,14-13-19(3)9-2)20(4)15-27(32)36/h9,17,20,23-24,26-27,29-30,35-36H,2-3,8,10-16,18H2,1,4-7H3
InChI Key FCYBOZFXOABHSQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O9
Molecular Weight 576.70 g/mol
Exact Mass 576.32983310 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-hydroxyoctanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9935 99.35%
Caco-2 - 0.8176 81.76%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7104 71.04%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8326 83.26%
OATP1B3 inhibitior + 0.8753 87.53%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9100 91.00%
P-glycoprotein inhibitior + 0.7279 72.79%
P-glycoprotein substrate + 0.6910 69.10%
CYP3A4 substrate + 0.7131 71.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition + 0.8571 85.71%
CYP2C9 inhibition - 0.7499 74.99%
CYP2C19 inhibition - 0.7778 77.78%
CYP2D6 inhibition - 0.9361 93.61%
CYP1A2 inhibition - 0.7299 72.99%
CYP2C8 inhibition + 0.7124 71.24%
CYP inhibitory promiscuity - 0.7575 75.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5442 54.42%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9170 91.70%
Skin irritation + 0.6838 68.38%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.5674 56.74%
Human Ether-a-go-go-Related Gene inhibition - 0.3799 37.99%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8619 86.19%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.7345 73.45%
Acute Oral Toxicity (c) I 0.3040 30.40%
Estrogen receptor binding + 0.7456 74.56%
Androgen receptor binding + 0.7008 70.08%
Thyroid receptor binding - 0.5603 56.03%
Glucocorticoid receptor binding + 0.7229 72.29%
Aromatase binding + 0.7108 71.08%
PPAR gamma + 0.6690 66.90%
Honey bee toxicity - 0.7386 73.86%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5447 54.47%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.98% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.88% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.23% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.02% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 93.21% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.66% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.25% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.59% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.27% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.30% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 87.15% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.87% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 85.52% 98.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.04% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.00% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.85% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.36% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.84% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.62% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.48% 94.73%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.31% 80.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.85% 95.50%

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 tremula

Cross-Links

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PubChem 162904305
LOTUS LTS0237129
wikiData Q104993434