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[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate

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 2ea93b4e-0c21-40a6-bce7-adc3f5ec13d4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate
SMILES (Canonical) CC1(C(CCC2(C1CC(C3(C2CCC45C3(C4)CCC5C6CC(OC6O)C(C(C)(C)O)O)C)O)C)OC(=O)C7=CC=CC=C7NC)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1C[C@H]([C@@]3([C@@H]2CC[C@@]45[C@@]3(C4)CC[C@H]5[C@H]6C[C@@H](O[C@@H]6O)[C@@H](C(C)(C)O)O)C)O)(C)C)OC(=O)C7=CC=CC=C7NC
InChI InChI=1S/C38H57NO7/c1-33(2)27-19-28(40)36(6)26(35(27,5)15-14-29(33)46-31(42)21-10-8-9-11-24(21)39-7)13-16-37-20-38(36,37)17-12-23(37)22-18-25(45-32(22)43)30(41)34(3,4)44/h8-11,22-23,25-30,32,39-41,43-44H,12-20H2,1-7H3/t22-,23+,25-,26-,27+,28-,29+,30+,32+,35-,36+,37-,38-/m1/s1
InChI Key FJSCIFMDQSXLCX-SKQKVMOQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H57NO7
Molecular Weight 639.90 g/mol
Exact Mass 639.41350316 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.52
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9507 95.07%
Caco-2 - 0.8436 84.36%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5441 54.41%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.8226 82.26%
OATP1B3 inhibitior + 0.9054 90.54%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8821 88.21%
BSEP inhibitior + 0.7571 75.71%
P-glycoprotein inhibitior + 0.7339 73.39%
P-glycoprotein substrate + 0.6210 62.10%
CYP3A4 substrate + 0.7347 73.47%
CYP2C9 substrate - 0.8049 80.49%
CYP2D6 substrate - 0.8356 83.56%
CYP3A4 inhibition + 0.6503 65.03%
CYP2C9 inhibition - 0.6752 67.52%
CYP2C19 inhibition - 0.6323 63.23%
CYP2D6 inhibition - 0.8982 89.82%
CYP1A2 inhibition - 0.6449 64.49%
CYP2C8 inhibition + 0.7996 79.96%
CYP inhibitory promiscuity - 0.7349 73.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5431 54.31%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.7506 75.06%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7518 75.18%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5835 58.35%
skin sensitisation - 0.8545 85.45%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6097 60.97%
Acute Oral Toxicity (c) III 0.4559 45.59%
Estrogen receptor binding + 0.7161 71.61%
Androgen receptor binding + 0.7692 76.92%
Thyroid receptor binding + 0.5188 51.88%
Glucocorticoid receptor binding + 0.7294 72.94%
Aromatase binding + 0.6981 69.81%
PPAR gamma + 0.6968 69.68%
Honey bee toxicity - 0.6406 64.06%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9880 98.80%

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 97.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.38% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.73% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.16% 97.14%
CHEMBL1914 P06276 Butyrylcholinesterase 92.91% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.74% 82.69%
CHEMBL2581 P07339 Cathepsin D 91.86% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.94% 97.09%
CHEMBL5028 O14672 ADAM10 90.74% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.95% 94.23%
CHEMBL2996 Q05655 Protein kinase C delta 87.58% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.33% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.53% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.14% 95.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.76% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 84.78% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.83% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.06% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.75% 94.08%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.74% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.50% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.08% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.86% 95.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.82% 89.34%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.11% 91.07%

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.
Raulinoa echinata

Cross-Links

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PubChem 162969147
LOTUS LTS0017256
wikiData Q104996288