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Pseudopterosin Q

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 e15f5ee1-3672-4362-9426-fded001c2976
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids
IUPAC Name [(2S,3S,4R,5R,6S)-2-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40O7/c1-12(2)10-18-11-14(4)19-9-8-13(3)20-22(19)21(18)15(5)26(24(20)31)35-28-25(32)27(34-17(7)29)23(30)16(6)33-28/h10,13-14,16,18-19,23,25,27-28,30-32H,8-9,11H2,1-7H3/t13-,14-,16-,18+,19+,23+,25-,27+,28-/m0/s1
InChI Key REFOFWBTJBXTFK-CKELVKOMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O7
Molecular Weight 488.60 g/mol
Exact Mass 488.27740361 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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((2R,3S,4R,5S)-2-(((4R,6S,6aR,9S)-1-acetyloxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)oxy)-3,5-dihydroxyoxan-4-yl) acetate
((2S,3S,4R,5R,6S)-2-(((4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)oxy)-3,5-dihydroxy-6-methyloxan-4-yl) acetate
[(2R,3S,4R,5S)-2-[[(4R,6S,6aR,9S)-1-acetyloxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate
[(2S,3S,4R,5R,6S)-2-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
RefChem:176986
CHEMBL484437

2D Structure

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2D Structure of Pseudopterosin Q

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9416 94.16%
Caco-2 - 0.6472 64.72%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6872 68.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7918 79.18%
OATP1B3 inhibitior + 0.8926 89.26%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6449 64.49%
P-glycoprotein inhibitior - 0.4451 44.51%
P-glycoprotein substrate - 0.5836 58.36%
CYP3A4 substrate + 0.6738 67.38%
CYP2C9 substrate - 0.8035 80.35%
CYP2D6 substrate - 0.8570 85.70%
CYP3A4 inhibition - 0.6510 65.10%
CYP2C9 inhibition - 0.5101 51.01%
CYP2C19 inhibition + 0.7399 73.99%
CYP2D6 inhibition - 0.6583 65.83%
CYP1A2 inhibition + 0.8768 87.68%
CYP2C8 inhibition + 0.5202 52.02%
CYP inhibitory promiscuity + 0.6087 60.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7200 72.00%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.6723 67.23%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7947 79.47%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.7401 74.01%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8329 83.29%
Acute Oral Toxicity (c) III 0.4262 42.62%
Estrogen receptor binding + 0.7416 74.16%
Androgen receptor binding + 0.6359 63.59%
Thyroid receptor binding + 0.5489 54.89%
Glucocorticoid receptor binding + 0.6631 66.31%
Aromatase binding + 0.5892 58.92%
PPAR gamma + 0.5507 55.07%
Honey bee toxicity - 0.6930 69.30%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 1.0000 100.00%

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 96.92% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.12% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.81% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.49% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.88% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.82% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.63% 91.19%
CHEMBL2581 P07339 Cathepsin D 85.18% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.20% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.84% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.28% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.58% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11477339
LOTUS LTS0058405
wikiData Q105234833