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Deacetylcolossolactone 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

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Internal ID 27f4080f-64d5-43b9-ba26-f0648435eed9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (8S,12R,13R,15R,16R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-12,16-dimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),2,4-trien-6-one
SMILES (Canonical) CC1=CCC(OC1=O)C(C)C2CC(C3(C2(CCC4=C3CCC5(C(=C4)C=CC(=O)O5)C(C)(C)O)C)C)O
SMILES (Isomeric) CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2C[C@H]([C@@]3([C@@]2(CCC4=C3CC[C@]5(C(=C4)C=CC(=O)O5)C(C)(C)O)C)C)O
InChI InChI=1S/C30H40O6/c1-17-7-9-23(35-26(17)33)18(2)22-16-24(31)29(6)21-12-14-30(27(3,4)34)20(8-10-25(32)36-30)15-19(21)11-13-28(22,29)5/h7-8,10,15,18,22-24,31,34H,9,11-14,16H2,1-6H3/t18-,22+,23-,24+,28+,29+,30-/m0/s1
InChI Key SVHDHMUOWLYCDS-NTWWMJITSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H40O6
Molecular Weight 496.60 g/mol
Exact Mass 496.28248899 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEMBL4577821

2D Structure

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2D Structure of Deacetylcolossolactone G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9756 97.56%
Caco-2 - 0.6795 67.95%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8131 81.31%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8273 82.73%
OATP1B3 inhibitior + 0.8762 87.62%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5147 51.47%
BSEP inhibitior + 0.9631 96.31%
P-glycoprotein inhibitior + 0.7994 79.94%
P-glycoprotein substrate + 0.5803 58.03%
CYP3A4 substrate + 0.7063 70.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9076 90.76%
CYP3A4 inhibition - 0.8486 84.86%
CYP2C9 inhibition - 0.8661 86.61%
CYP2C19 inhibition - 0.9251 92.51%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.8522 85.22%
CYP2C8 inhibition + 0.6102 61.02%
CYP inhibitory promiscuity - 0.9625 96.25%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5513 55.13%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9442 94.42%
Skin irritation + 0.5907 59.07%
Skin corrosion - 0.9142 91.42%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6952 69.52%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5092 50.92%
skin sensitisation - 0.7705 77.05%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5830 58.30%
Acute Oral Toxicity (c) III 0.4521 45.21%
Estrogen receptor binding + 0.8091 80.91%
Androgen receptor binding + 0.7764 77.64%
Thyroid receptor binding + 0.5786 57.86%
Glucocorticoid receptor binding + 0.8391 83.91%
Aromatase binding + 0.8241 82.41%
PPAR gamma + 0.6778 67.78%
Honey bee toxicity - 0.7469 74.69%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9874 98.74%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.01% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 96.64% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.63% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.59% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 94.39% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.96% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.61% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.28% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.64% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.36% 97.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.28% 85.31%
CHEMBL299 P17252 Protein kinase C alpha 86.49% 98.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.13% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.77% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.30% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.94% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.30% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.23% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.64% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.15% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.10% 95.50%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.04% 85.11%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.88% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.73% 93.99%
CHEMBL1914 P06276 Butyrylcholinesterase 81.58% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.80% 94.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.51% 88.84%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.50% 93.03%

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 145720891
LOTUS LTS0091045
wikiData Q105261993