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Griseochelin calcium salt

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 26ff999b-49bf-4b4b-9fa7-ca16df123c4d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid
SMILES (Canonical) CCCCC=C(C)C(C(C)C=C(C)CCC(C(C)C(C(C)C(C(C)C1C(CCC(O1)C(C)C(=O)O)C)O)O)O)O
SMILES (Isomeric) CCCC/C=C(\C)/C(C(C)/C=C(\C)/CCC(C(C)C(C(C)C(C(C)C1C(CCC(O1)C(C)C(=O)O)C)O)O)O)O
InChI InChI=1S/C33H60O7/c1-10-11-12-13-20(3)29(35)22(5)18-19(2)14-16-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)15-17-28(40-32)24(7)33(38)39/h13,18,21-32,34-37H,10-12,14-17H2,1-9H3,(H,38,39)/b19-18+,20-13+
InChI Key KSQNIHKYSGUCLE-UETGCZNMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H60O7
Molecular Weight 568.80 g/mol
Exact Mass 568.43390425 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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GRISEOCHELIN CALCIUM SALT
NSC375097
NSC375098
NSC-375097
NSC-375098

2D Structure

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2D Structure of Griseochelin calcium salt

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8716 87.16%
Caco-2 - 0.8266 82.66%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6224 62.24%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8486 84.86%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7962 79.62%
P-glycoprotein inhibitior + 0.5958 59.58%
P-glycoprotein substrate + 0.5714 57.14%
CYP3A4 substrate + 0.6575 65.75%
CYP2C9 substrate - 0.5844 58.44%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition + 0.5673 56.73%
CYP2C9 inhibition - 0.8561 85.61%
CYP2C19 inhibition - 0.6556 65.56%
CYP2D6 inhibition - 0.9124 91.24%
CYP1A2 inhibition - 0.8717 87.17%
CYP2C8 inhibition + 0.5328 53.28%
CYP inhibitory promiscuity - 0.7342 73.42%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6727 67.27%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9333 93.33%
Skin irritation - 0.5811 58.11%
Skin corrosion - 0.8850 88.50%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5093 50.93%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.6689 66.89%
skin sensitisation - 0.7250 72.50%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6495 64.95%
Acute Oral Toxicity (c) III 0.5865 58.65%
Estrogen receptor binding + 0.6246 62.46%
Androgen receptor binding + 0.5767 57.67%
Thyroid receptor binding - 0.5588 55.88%
Glucocorticoid receptor binding + 0.5820 58.20%
Aromatase binding + 0.5953 59.53%
PPAR gamma + 0.5767 57.67%
Honey bee toxicity - 0.8826 88.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8471 84.71%

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
CHEMBL2581 P07339 Cathepsin D 97.46% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.28% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.87% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.52% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.84% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.08% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.44% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 91.97% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.47% 96.47%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.04% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.42% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.10% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 88.24% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 88.05% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.27% 96.95%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.45% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.51% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.16% 95.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.72% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.54% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.19% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 82.83% 98.03%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.14% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.11% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 81.90% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.60% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.34% 98.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.28% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.00% 97.09%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.88% 82.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.63% 83.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.38% 93.00%

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 5478004
LOTUS LTS0152384
wikiData Q105145545