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Ganorbiformin C

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 863e1de4-3fe6-4bfb-b442-45b227c146ef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5S,6S)-5-acetyloxy-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H48O6/c1-18(28(36)37)9-10-24(38-20(3)33)19(2)21-11-16-32(8)27-22(12-15-31(21,32)7)30(6)14-13-26(35)29(4,5)25(30)17-23(27)34/h9,19,21,24-26,35H,10-17H2,1-8H3,(H,36,37)/t19-,21+,24-,25-,26-,30+,31+,32-/m0/s1
InChI Key YENKFKJTSHOLIL-JRNZOTRXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O6
Molecular Weight 528.70 g/mol
Exact Mass 528.34508925 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.26
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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(5S,6S)-5-acetyloxy-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
(5S,6S)-5-(Acetyloxy)-6-((2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methylhept-2-enoate
(5S,6S)-5-(Acetyloxy)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate
(5S,6S)-5-acetyloxy-6-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acid
RefChem:142583
CHEBI:204368

2D Structure

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2D Structure of Ganorbiformin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 - 0.7206 72.06%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8894 88.94%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.7783 77.83%
OATP1B3 inhibitior - 0.4805 48.05%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.8917 89.17%
P-glycoprotein inhibitior + 0.7604 76.04%
P-glycoprotein substrate - 0.6855 68.55%
CYP3A4 substrate + 0.6764 67.64%
CYP2C9 substrate - 0.7791 77.91%
CYP2D6 substrate - 0.9072 90.72%
CYP3A4 inhibition - 0.7903 79.03%
CYP2C9 inhibition - 0.8770 87.70%
CYP2C19 inhibition - 0.9365 93.65%
CYP2D6 inhibition - 0.9525 95.25%
CYP1A2 inhibition - 0.9161 91.61%
CYP2C8 inhibition + 0.5795 57.95%
CYP inhibitory promiscuity - 0.8232 82.32%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7034 70.34%
Eye corrosion - 0.9952 99.52%
Eye irritation - 0.9258 92.58%
Skin irritation + 0.6795 67.95%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7594 75.94%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5896 58.96%
skin sensitisation - 0.7232 72.32%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.8283 82.83%
Acute Oral Toxicity (c) III 0.6620 66.20%
Estrogen receptor binding + 0.7866 78.66%
Androgen receptor binding + 0.7345 73.45%
Thyroid receptor binding + 0.5946 59.46%
Glucocorticoid receptor binding + 0.8661 86.61%
Aromatase binding + 0.8457 84.57%
PPAR gamma + 0.7084 70.84%
Honey bee toxicity - 0.7406 74.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5235 52.35%
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
CHEMBL2581 P07339 Cathepsin D 98.20% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.42% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.70% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.58% 85.14%
CHEMBL240 Q12809 HERG 89.06% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.33% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.44% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.03% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.84% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.82% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.76% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.59% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 84.52% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.26% 94.33%
CHEMBL1902 P62942 FK506-binding protein 1A 82.90% 97.05%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.45% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.45% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.63% 86.33%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.48% 85.30%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.09% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.31% 95.89%

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 139585181
LOTUS LTS0265013
wikiData Q77385376