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[(1R,2S,3R,5S,6S,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate

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 ed2173cd-750f-400b-9dff-e48e479ebc20
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1R,2S,3R,5S,6S,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H34O8/c1-12(24)30-10-20(2)5-4-6-21-11-31-23(28,19(27)17(20)21)22-8-13(7-15(25)16(21)22)14(9-29-3)18(22)26/h13-17,19,25,27-28H,4-11H2,1-3H3/t13-,14-,15-,16+,17-,19+,20+,21-,22+,23-/m1/s1
InChI Key GBMIWIKPOUJCQG-SCOUNQTBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H34O8
Molecular Weight 438.50 g/mol
Exact Mass 438.22536804 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.65
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3R,5S,6S,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7682 76.82%
Caco-2 - 0.6705 67.05%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7154 71.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8389 83.89%
OATP1B3 inhibitior + 0.9173 91.73%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5773 57.73%
P-glycoprotein inhibitior - 0.7284 72.84%
P-glycoprotein substrate + 0.5149 51.49%
CYP3A4 substrate + 0.6985 69.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.8645 86.45%
CYP2C9 inhibition - 0.8748 87.48%
CYP2C19 inhibition - 0.8433 84.33%
CYP2D6 inhibition - 0.9674 96.74%
CYP1A2 inhibition - 0.8494 84.94%
CYP2C8 inhibition - 0.5601 56.01%
CYP inhibitory promiscuity - 0.9911 99.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6928 69.28%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9506 95.06%
Skin irritation - 0.6899 68.99%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6403 64.03%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5244 52.44%
skin sensitisation - 0.9258 92.58%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6150 61.50%
Acute Oral Toxicity (c) I 0.4255 42.55%
Estrogen receptor binding + 0.7869 78.69%
Androgen receptor binding + 0.7668 76.68%
Thyroid receptor binding - 0.5181 51.81%
Glucocorticoid receptor binding + 0.7571 75.71%
Aromatase binding + 0.6813 68.13%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7434 74.34%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8513 85.13%

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 97.61% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.07% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.83% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.77% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.01% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.66% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.76% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.63% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.71% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.07% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 89.57% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.56% 94.00%
CHEMBL2581 P07339 Cathepsin D 87.90% 98.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.12% 95.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.04% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.56% 82.69%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.87% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.53% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.14% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.98% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.72% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.17% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.94% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.63% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.26% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.20% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.53% 96.90%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.46% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.22% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.12% 92.94%

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.
Isodon adenolomus

Cross-Links

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PubChem 101637184
LOTUS LTS0087981
wikiData Q105005948