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Galphimidin

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 129a3cf0-5d2e-4971-9f35-ce4340f17a36
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name methyl (4S,4aS,6aS,6aR,6bS,7S,8S,8aS,9R,10S,12aS,14aS,14bS)-10-acetyloxy-8a-(acetyloxymethyl)-7,8,14a,14b-tetrahydroxy-4a,6a,6a,9-tetramethyl-2-methylidene-3,4,5,6,6b,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picene-4-carboxylate
SMILES (Canonical) CC1C(CCC2C1(C(C(C3C2(CCC4(C3(CCC5(C4(CC(=C)CC5C(=O)OC)O)C)C)O)C)O)O)COC(=O)C)OC(=O)C
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@]4(CC(=C)C[C@@H]5C(=O)OC)O)C)C)O)C)O)O)COC(=O)C)OC(=O)C
InChI InChI=1S/C34H52O10/c1-18-15-22(28(39)42-8)30(6)12-13-31(7)26-25(37)27(38)32(17-43-20(3)35)19(2)23(44-21(4)36)9-10-24(32)29(26,5)11-14-33(31,40)34(30,41)16-18/h19,22-27,37-38,40-41H,1,9-17H2,2-8H3/t19-,22+,23-,24-,25-,26-,27+,29-,30-,31+,32+,33-,34-/m0/s1
InChI Key LEPHNIMCHVHFLZ-SMDOXGPFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H52O10
Molecular Weight 620.80 g/mol
Exact Mass 620.35604785 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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CHEMBL502983

2D Structure

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2D Structure of Galphimidin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9629 96.29%
Caco-2 - 0.8148 81.48%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8585 85.85%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.8650 86.50%
OATP1B3 inhibitior + 0.8668 86.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7564 75.64%
BSEP inhibitior + 0.7379 73.79%
P-glycoprotein inhibitior + 0.7167 71.67%
P-glycoprotein substrate + 0.6733 67.33%
CYP3A4 substrate + 0.7247 72.47%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8650 86.50%
CYP3A4 inhibition - 0.7020 70.20%
CYP2C9 inhibition - 0.8462 84.62%
CYP2C19 inhibition - 0.8350 83.50%
CYP2D6 inhibition - 0.9512 95.12%
CYP1A2 inhibition - 0.7942 79.42%
CYP2C8 inhibition + 0.5297 52.97%
CYP inhibitory promiscuity - 0.9710 97.10%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7128 71.28%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9115 91.15%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9591 95.91%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4906 49.06%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5562 55.62%
skin sensitisation - 0.8825 88.25%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6040 60.40%
Acute Oral Toxicity (c) III 0.4858 48.58%
Estrogen receptor binding + 0.6655 66.55%
Androgen receptor binding + 0.7439 74.39%
Thyroid receptor binding - 0.5687 56.87%
Glucocorticoid receptor binding + 0.7079 70.79%
Aromatase binding + 0.7324 73.24%
PPAR gamma + 0.6593 65.93%
Honey bee toxicity - 0.6281 62.81%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9945 99.45%

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 97.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.21% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.96% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.17% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.49% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.32% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.33% 95.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.44% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.39% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.32% 95.89%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 89.17% 91.65%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.16% 95.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.85% 97.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.59% 94.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.33% 97.53%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.99% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.09% 98.75%
CHEMBL5028 O14672 ADAM10 85.04% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.60% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.36% 91.24%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.24% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.27% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.19% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.11% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.96% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.46% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.16% 97.50%

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.
Galphimia glauca

Cross-Links

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PubChem 11039406
LOTUS LTS0197502
wikiData Q105150702