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[(1S,2S,3R,6R,7R,9R,10S,11S,12S,13R,14S)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

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 d5f4c8ec-30e5-4d53-bed2-e72d14f1cc7f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(1S,2S,3R,6R,7R,9R,10S,11S,12S,13R,14S)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILES (Canonical) CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
SMILES (Isomeric) C[C@@H]1CC[C@]2([C@]3(C[C@@]4([C@]5([C@]([C@@H]([C@]3([C@@]5([C@@]2([C@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
InChI InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22-,23+,24+,25+/m1/s1
InChI Key JJSYXNQGLHBRRK-BOEHKCAMSA-N
Popularity 2,897 references in papers

Physical and Chemical Properties

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Molecular Formula C25H35NO9
Molecular Weight 493.50 g/mol
Exact Mass 493.23118169 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.19
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3R,6R,7R,9R,10S,11S,12S,13R,14S)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8269 82.69%
Caco-2 - 0.7960 79.60%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4290 42.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8802 88.02%
OATP1B3 inhibitior + 0.9208 92.08%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior - 0.7881 78.81%
P-glycoprotein inhibitior - 0.5868 58.68%
P-glycoprotein substrate + 0.5899 58.99%
CYP3A4 substrate + 0.6880 68.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8481 84.81%
CYP3A4 inhibition - 0.8647 86.47%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition - 0.9329 93.29%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.4731 47.31%
CYP inhibitory promiscuity - 0.8748 87.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6031 60.31%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9366 93.66%
Skin irritation - 0.7173 71.73%
Skin corrosion - 0.9177 91.77%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4425 44.25%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8397 83.97%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8829 88.29%
Acute Oral Toxicity (c) III 0.7780 77.80%
Estrogen receptor binding + 0.7305 73.05%
Androgen receptor binding + 0.7471 74.71%
Thyroid receptor binding + 0.6068 60.68%
Glucocorticoid receptor binding + 0.6541 65.41%
Aromatase binding + 0.7396 73.96%
PPAR gamma + 0.5321 53.21%
Honey bee toxicity - 0.8291 82.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6005 60.05%
Fish aquatic toxicity + 0.8877 88.77%

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 98.17% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.87% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.75% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.50% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.05% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.77% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.54% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.71% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.56% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.45% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.27% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.10% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.61% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.10% 100.00%
CHEMBL4072 P07858 Cathepsin B 81.65% 93.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.20% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.97% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.05% 93.03%

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.
Ryania speciosa

Cross-Links

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PubChem 139593370
LOTUS LTS0259737
wikiData Q105129881