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Terpendole L

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 31e4b856-39a9-4099-90c9-25d1d57dd432
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H49NO5/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(39)34(7,35(23,8)30(24)38-25)16-15-26-37(36)32(43-37)29-31(40-26)33(5,6)42-27(41-29)18-21(3)4/h9-12,18,23,26-27,29,31-32,38-39H,13-17,19H2,1-8H3/t23-,26-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1
InChI Key LLRYILBJBZFIRA-YPNCZJMTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H49NO5
Molecular Weight 587.80 g/mol
Exact Mass 587.36107366 g/mol
Topological Polar Surface Area (TPSA) 76.20 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.82
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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SCHEMBL22488934
CHEBI:66211
Q27134749
(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
(3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-1,1,13b,13c-tetramethyl-9-(3-methylbut-2-en-1-yl)-3-(2-methylprop-1-en-1-yl)-1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro-5bH-[1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-5b-ol

2D Structure

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2D Structure of Terpendole L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9743 97.43%
Caco-2 - 0.7642 76.42%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Nucleus 0.4221 42.21%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8595 85.95%
OATP1B3 inhibitior + 0.9192 91.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9903 99.03%
P-glycoprotein inhibitior + 0.7997 79.97%
P-glycoprotein substrate + 0.7303 73.03%
CYP3A4 substrate + 0.7115 71.15%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.7987 79.87%
CYP3A4 inhibition - 0.7461 74.61%
CYP2C9 inhibition - 0.7997 79.97%
CYP2C19 inhibition - 0.7809 78.09%
CYP2D6 inhibition - 0.9033 90.33%
CYP1A2 inhibition + 0.6018 60.18%
CYP2C8 inhibition + 0.7184 71.84%
CYP inhibitory promiscuity - 0.6371 63.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5386 53.86%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9252 92.52%
Skin irritation - 0.7148 71.48%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.5070 50.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7337 73.37%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8044 80.44%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5381 53.81%
Acute Oral Toxicity (c) III 0.4993 49.93%
Estrogen receptor binding + 0.8282 82.82%
Androgen receptor binding + 0.7549 75.49%
Thyroid receptor binding + 0.6077 60.77%
Glucocorticoid receptor binding + 0.7612 76.12%
Aromatase binding + 0.7864 78.64%
PPAR gamma + 0.7139 71.39%
Honey bee toxicity - 0.7593 75.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9834 98.34%

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 97.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.54% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.28% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.00% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.93% 88.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.57% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 91.52% 90.17%
CHEMBL2581 P07339 Cathepsin D 91.47% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.12% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.35% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.25% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 88.95% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.93% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 88.89% 98.59%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.25% 97.50%
CHEMBL1951 P21397 Monoamine oxidase A 87.31% 91.49%
CHEMBL233 P35372 Mu opioid receptor 86.34% 97.93%
CHEMBL3401 O75469 Pregnane X receptor 85.80% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.54% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.49% 97.28%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.16% 93.99%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.05% 83.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.85% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 82.80% 94.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.17% 93.40%

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 10461005
LOTUS LTS0143836
wikiData Q27134749