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Astrogorgin

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 a5a9a5f8-ddf9-418b-a6a5-b58285cbe0ba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1S,2S,3R,4R,7R,8S,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
SMILES (Canonical) CC1=CC(C(C2C1C3CC(=C)C(CCC(C2O3)(C)OC(=O)C)OC(=O)C)C(C)(C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1=C[C@H]([C@@H]([C@@H]2[C@H]1[C@@H]3CC(=C)[C@H](CC[C@@]([C@H]2O3)(C)OC(=O)C)OC(=O)C)C(C)(C)OC(=O)C)OC(=O)C
InChI InChI=1S/C28H40O9/c1-14-12-21-23-15(2)13-22(34-17(4)30)25(27(7,8)36-18(5)31)24(23)26(35-21)28(9,37-19(6)32)11-10-20(14)33-16(3)29/h13,20-26H,1,10-12H2,2-9H3/t20-,21-,22+,23+,24-,25-,26-,28+/m0/s1
InChI Key WOQOUHHNXXRZJE-FYFUAZDGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O9
Molecular Weight 520.60 g/mol
Exact Mass 520.26723285 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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CHEMBL463300

2D Structure

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2D Structure of Astrogorgin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9891 98.91%
Caco-2 - 0.7023 70.23%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7167 71.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior - 0.3886 38.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8715 87.15%
P-glycoprotein inhibitior + 0.8583 85.83%
P-glycoprotein substrate - 0.5063 50.63%
CYP3A4 substrate + 0.6848 68.48%
CYP2C9 substrate - 0.7874 78.74%
CYP2D6 substrate - 0.8521 85.21%
CYP3A4 inhibition - 0.6778 67.78%
CYP2C9 inhibition - 0.8219 82.19%
CYP2C19 inhibition - 0.7118 71.18%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition + 0.5322 53.22%
CYP2C8 inhibition + 0.5934 59.34%
CYP inhibitory promiscuity - 0.8974 89.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5899 58.99%
Eye corrosion - 0.9787 97.87%
Eye irritation - 0.8570 85.70%
Skin irritation + 0.5156 51.56%
Skin corrosion - 0.8814 88.14%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4289 42.89%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.7607 76.07%
skin sensitisation - 0.6998 69.98%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7340 73.40%
Acute Oral Toxicity (c) III 0.5240 52.40%
Estrogen receptor binding + 0.8177 81.77%
Androgen receptor binding + 0.6373 63.73%
Thyroid receptor binding + 0.6070 60.70%
Glucocorticoid receptor binding + 0.7907 79.07%
Aromatase binding + 0.6658 66.58%
PPAR gamma + 0.6935 69.35%
Honey bee toxicity - 0.6832 68.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9968 99.68%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.67% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.51% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.89% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.19% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.53% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.54% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.46% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.40% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.77% 100.00%
CHEMBL5028 O14672 ADAM10 81.71% 97.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.56% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.32% 97.14%

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.
There are no matching plants.

Cross-Links

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PubChem 44566631
LOTUS LTS0125157
wikiData Q105309647