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Paspalitrem B

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 ee165d30-1a49-4023-b7ad-5c16cd136d4d
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,4R,5S,16S,19S,23R)-19-hydroxy-11-[(E)-3-hydroxy-3-methylbut-1-enyl]-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H39NO5/c1-27(2,35)11-9-18-7-8-22-20(15-18)21-16-19-10-12-31(36)24-17-23(34)26-28(3,4)38-32(24,37-26)14-13-29(31,5)30(19,6)25(21)33-22/h7-9,11,15,17,19,26,33,35-36H,10,12-14,16H2,1-6H3/b11-9+/t19-,26-,29+,30+,31+,32-/m0/s1
InChI Key BZJWARDOYGJZHQ-GTJSZCKLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H39NO5
Molecular Weight 517.70 g/mol
Exact Mass 517.28282334 g/mol
Topological Polar Surface Area (TPSA) 91.80 Ų
XlogP 3.50
Atomic LogP (AlogP) 5.11
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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FYT7H3A28H
UNII-FYT7H3A28H
63764-58-9
4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-10-(3-hydroxy-3-methyl-1-butenyl)-2,2,13b,13c-tetramethyl-, (3alpha,5balpha,17abeta,13balpha,13cbeta,15aalpha)-
PASPALITREM-B
DTXSID701017598
19-(3-HYDROXY-3-METHYL-1-BUTENYL)PASPALININE
(3R,5BS,7AS,13BS,13CR,15AS)-2,3,5B,6,7,7A,8,13,13B,13C,14,15-DODECAHYDRO-5B-HYDROXY-10-((1E)-3-HYDROXY-3-METHYL-1-BUTENYL)-2,2,13B,13C-TETRAMETHYL-4H-3,15A-EPOXY-1-BENZOXEPINO(6',7':6,7)INDENO(1,2-B)INDOL-4-ONE
4H-3,15A-EPOXY-1-BENZOXEPINO(6',7':6,7)INDENO(1,2-B)INDOL-4-ONE, 2,3,5B,6,7,7A,8,13,13B,13C,14,15-DODECAHYDRO-5B-HYDROXY-10-((1E)-3-HYDROXY-3-METHYL-1-BUTENYL)-2,2,13B,13C-TETRAMETHYL-, (3R,5BS,7AS,13BS,13CR,15AS)-

2D Structure

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2D Structure of Paspalitrem B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 - 0.7349 73.49%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5130 51.30%
OATP2B1 inhibitior - 0.8532 85.32%
OATP1B1 inhibitior + 0.8456 84.56%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9938 99.38%
P-glycoprotein inhibitior + 0.7838 78.38%
P-glycoprotein substrate + 0.6127 61.27%
CYP3A4 substrate + 0.7041 70.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8588 85.88%
CYP3A4 inhibition - 0.8437 84.37%
CYP2C9 inhibition - 0.8740 87.40%
CYP2C19 inhibition - 0.8786 87.86%
CYP2D6 inhibition - 0.9256 92.56%
CYP1A2 inhibition + 0.8027 80.27%
CYP2C8 inhibition + 0.6833 68.33%
CYP inhibitory promiscuity - 0.7642 76.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4686 46.86%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9182 91.82%
Skin irritation - 0.6809 68.09%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4043 40.43%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.6519 65.19%
skin sensitisation - 0.8042 80.42%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6581 65.81%
Acute Oral Toxicity (c) III 0.5451 54.51%
Estrogen receptor binding + 0.8577 85.77%
Androgen receptor binding + 0.7628 76.28%
Thyroid receptor binding + 0.7225 72.25%
Glucocorticoid receptor binding + 0.8403 84.03%
Aromatase binding + 0.7967 79.67%
PPAR gamma + 0.7175 71.75%
Honey bee toxicity - 0.7782 77.82%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9889 98.89%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.74% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.52% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.02% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.98% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.87% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.85% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.53% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 94.41% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.81% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 93.73% 97.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.30% 92.94%
CHEMBL2039 P27338 Monoamine oxidase B 91.96% 92.51%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.48% 93.40%
CHEMBL1937 Q92769 Histone deacetylase 2 91.23% 94.75%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.03% 94.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.54% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.48% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.34% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.04% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.14% 94.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.82% 93.04%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.35% 92.88%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.34% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.61% 86.33%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.46% 98.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.37% 94.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.18% 96.00%
CHEMBL3524 P56524 Histone deacetylase 4 81.46% 92.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.90% 99.23%
CHEMBL2535 P11166 Glucose transporter 80.84% 98.75%
CHEMBL255 P29275 Adenosine A2b receptor 80.60% 98.59%
CHEMBL4530 P00488 Coagulation factor XIII 80.19% 96.00%

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 102143871
LOTUS LTS0206155
wikiData Q104393510