PlantaeDB Logo
Login Sign-up

Pulchellamine F

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

Top
Internal ID 4c9f498d-4f46-4862-b2cd-9232b2e799c6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
IUPAC Name (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H30N2O6/c1-12-7-21(30)23-17(26(33)34-24(23)22-13(2)20(29)9-16(12)22)11-28-19(25(31)32)8-14-10-27-18-6-4-3-5-15(14)18/h3-6,10,16-17,19-24,27-30H,1-2,7-9,11H2,(H,31,32)/t16-,17-,19-,20-,21-,22-,23+,24+/m0/s1
InChI Key RSGXFKJWMJPECM-XQQBHHJWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H30N2O6
Molecular Weight 466.50 g/mol
Exact Mass 466.21038668 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 1.78
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

Top
(2S)-2-(((3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno(4,5-b)furan-3-yl)methylamino)-3-(1H-indol-3-yl)propanoic acid
(2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
RefChem:177188
1007346-83-9
CHEMBL516867

2D Structure

Top
2D Structure of Pulchellamine F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9329 93.29%
Caco-2 - 0.9025 90.25%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5449 54.49%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8648 86.48%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5586 55.86%
P-glycoprotein inhibitior - 0.6296 62.96%
P-glycoprotein substrate + 0.6060 60.60%
CYP3A4 substrate + 0.6758 67.58%
CYP2C9 substrate - 0.6248 62.48%
CYP2D6 substrate - 0.7209 72.09%
CYP3A4 inhibition - 0.9592 95.92%
CYP2C9 inhibition - 0.8547 85.47%
CYP2C19 inhibition - 0.8454 84.54%
CYP2D6 inhibition - 0.9099 90.99%
CYP1A2 inhibition - 0.7656 76.56%
CYP2C8 inhibition + 0.4458 44.58%
CYP inhibitory promiscuity - 0.9642 96.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6140 61.40%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9685 96.85%
Skin irritation - 0.7735 77.35%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5339 53.39%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8315 83.15%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8484 84.84%
Acute Oral Toxicity (c) III 0.5134 51.34%
Estrogen receptor binding + 0.6943 69.43%
Androgen receptor binding + 0.6498 64.98%
Thyroid receptor binding - 0.5450 54.50%
Glucocorticoid receptor binding - 0.5369 53.69%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6324 63.24%
Honey bee toxicity - 0.6671 66.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6049 60.49%
Fish aquatic toxicity + 0.9143 91.43%

Targets

Top

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 99.10% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.85% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.74% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.10% 85.14%
CHEMBL308 P06493 Cyclin-dependent kinase 1 94.01% 91.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.06% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.04% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.64% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.43% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.16% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.64% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.49% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.63% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 86.21% 90.20%
CHEMBL2535 P11166 Glucose transporter 85.56% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.54% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.57% 90.08%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.49% 88.84%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.46% 95.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.23% 83.10%
CHEMBL2996 Q05655 Protein kinase C delta 82.02% 97.79%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.92% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.65% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.13% 95.89%

Plants that contains it

Top
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.
Saussurea pulchella
Saussurea pulchella

Cross-Links

Top
PubChem 24862016
NPASS NPC229348
ChEMBL CHEMBL516867
LOTUS LTS0001258
wikiData Q105244637