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Ceramicine 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 0a72f239-5dcf-4166-844e-825dad77557a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name methyl (4R,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-4-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H34O6/c1-24-11-8-18-26(3,17(24)7-6-16(24)15-10-13-33-14-15)22(30)20(29)21-25(2,23(31)32-5)12-9-19(28)27(18,21)4/h7,9-10,12-14,16,18,20-22,29-30H,6,8,11H2,1-5H3/t16-,18-,20+,21-,22+,24-,25+,26-,27-/m0/s1
InChI Key OBHWVBQIRYCJIX-WAXOFRPGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H34O6
Molecular Weight 454.60 g/mol
Exact Mass 454.23553880 g/mol
Topological Polar Surface Area (TPSA) 97.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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Methyl (1S,2R,6R,7R,8R,9S,10R,14R,15S)-14-(furan-3-yl)-8,9-dihydroxy-2,6,10,15-tetramethyl-3-oxotetracyclo(8.7.0.0,.0,)heptadeca-4,11-diene-6-carboxylic acid
Methyl (1S,2R,6R,7R,8R,9S,10R,14R,15S)-14-(furan-3-yl)-8,9-dihydroxy-2,6,10,15-tetramethyl-3-oxotetracyclo[8.7.0.0,.0,]heptadeca-4,11-diene-6-carboxylic acid
methyl (4R,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthrene-4-carboxylate
methyl (4R,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-4-carboxylate
RefChem:124444
CHEMBL2335025

2D Structure

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2D Structure of Ceramicine G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9789 97.89%
Caco-2 - 0.6779 67.79%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7535 75.35%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.7170 71.70%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8720 87.20%
P-glycoprotein inhibitior + 0.5792 57.92%
P-glycoprotein substrate - 0.5666 56.66%
CYP3A4 substrate + 0.7048 70.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8719 87.19%
CYP3A4 inhibition + 0.6288 62.88%
CYP2C9 inhibition - 0.6398 63.98%
CYP2C19 inhibition - 0.6986 69.86%
CYP2D6 inhibition - 0.8773 87.73%
CYP1A2 inhibition + 0.6475 64.75%
CYP2C8 inhibition + 0.5819 58.19%
CYP inhibitory promiscuity - 0.6894 68.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4400 44.00%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9625 96.25%
Skin irritation - 0.5958 59.58%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3659 36.59%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5272 52.72%
skin sensitisation - 0.8541 85.41%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.3618 36.18%
Estrogen receptor binding + 0.8189 81.89%
Androgen receptor binding + 0.6901 69.01%
Thyroid receptor binding + 0.6846 68.46%
Glucocorticoid receptor binding + 0.8596 85.96%
Aromatase binding + 0.7725 77.25%
PPAR gamma + 0.6363 63.63%
Honey bee toxicity - 0.8308 83.08%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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 98.58% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.14% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.82% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.51% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.36% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.14% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.99% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 88.64% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.14% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.01% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 85.91% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.83% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.86% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.80% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.71% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.31% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.01% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.24% 82.69%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.86% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.41% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.47% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.33% 97.28%

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.
Chisocheton ceramicus

Cross-Links

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PubChem 51041021
NPASS NPC92979
ChEMBL CHEMBL2335025
LOTUS LTS0242218
wikiData Q105189021