PlantaeDB Logo
Login Sign-up

Pulchellamine G

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 673facbf-b612-4fdd-ad3f-b004705f422f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
IUPAC Name (2S,3R)-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-methylpentanoic acid
SMILES (Canonical) CCC(C)C(C(=O)O)NCC1C2C(CC(=C)C3CC(C(=C)C3C2OC1=O)O)O
SMILES (Isomeric) CC[C@@H](C)[C@@H](C(=O)O)NC[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O)O
InChI InChI=1S/C21H31NO6/c1-5-9(2)18(20(25)26)22-8-13-17-15(24)6-10(3)12-7-14(23)11(4)16(12)19(17)28-21(13)27/h9,12-19,22-24H,3-8H2,1-2H3,(H,25,26)/t9-,12+,13+,14+,15+,16+,17-,18+,19-/m1/s1
InChI Key MMHJUQBMHBENCR-BRTRCFASSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C21H31NO6
Molecular Weight 393.50 g/mol
Exact Mass 393.21513771 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP -0.90
Atomic LogP (AlogP) 1.11
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

Top
(2S,3R)-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-methylpentanoic acid
(2S,3R)-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-methylpentanoic acid
RefChem:177189
1007346-84-0
CHEMBL517193
SCHEMBL29579522

2D Structure

Top
2D Structure of Pulchellamine G

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8927 89.27%
Caco-2 - 0.8309 83.09%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5021 50.21%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8168 81.68%
OATP1B3 inhibitior + 0.9457 94.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8388 83.88%
P-glycoprotein inhibitior - 0.8389 83.89%
P-glycoprotein substrate + 0.5624 56.24%
CYP3A4 substrate + 0.5864 58.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7743 77.43%
CYP3A4 inhibition - 0.8854 88.54%
CYP2C9 inhibition - 0.8438 84.38%
CYP2C19 inhibition - 0.8287 82.87%
CYP2D6 inhibition - 0.9094 90.94%
CYP1A2 inhibition - 0.7769 77.69%
CYP2C8 inhibition - 0.8286 82.86%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5321 53.21%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.7406 74.06%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8816 88.16%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.7087 70.87%
skin sensitisation - 0.8386 83.86%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6391 63.91%
Acute Oral Toxicity (c) III 0.5093 50.93%
Estrogen receptor binding + 0.6258 62.58%
Androgen receptor binding + 0.6255 62.55%
Thyroid receptor binding + 0.5300 53.00%
Glucocorticoid receptor binding + 0.6498 64.98%
Aromatase binding - 0.4854 48.54%
PPAR gamma - 0.6808 68.08%
Honey bee toxicity - 0.8465 84.65%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9570 95.70%

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
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.22% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 91.27% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.56% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.18% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 89.10% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.97% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.27% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 86.26% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.16% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.06% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.57% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.46% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.60% 97.09%
CHEMBL3776 Q14790 Caspase-8 84.45% 97.06%
CHEMBL220 P22303 Acetylcholinesterase 83.78% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.34% 99.17%
CHEMBL204 P00734 Thrombin 82.24% 96.01%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.99% 94.33%
CHEMBL2514 O95665 Neurotensin receptor 2 81.52% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.86% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.48% 93.04%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.47% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.20% 95.50%

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 24862585
NPASS NPC76660
LOTUS LTS0263785
wikiData Q105167743