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Gibbosic acid N

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 ded8e9e3-888c-49d1-ae85-d22bb5b74184
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (E,2S)-6-[(1S,3S,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)25(35)36)18-12-23(34)29(7)28(18,6)22(33)13-20-27(5)9-8-21(32)26(3,4)19(27)14-24-30(20,29)37-24/h10,13,16,18-19,23-24,34H,8-9,11-12,14H2,1-7H3,(H,35,36)/b15-10+/t16-,18+,19-,23-,24-,27-,28-,29+,30+/m0/s1
InChI Key FGUBEKCWBCCEIB-CHJLPVETSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O7
Molecular Weight 512.60 g/mol
Exact Mass 512.27740361 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 4.07
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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(E,2S)-6-[(1S,3S,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid
Gibbosate N
(2S,5E)-6-((1S,3S,5R,10S,14R,15R,17S,18S)-17-Hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo(9.7.0.0,.0,.0,)octadec-11-en-15-yl)-2-methyl-4-oxohept-5-enoate
(2S,5E)-6-[(1S,3S,5R,10S,14R,15R,17S,18S)-17-Hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.0,.0,.0,]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoate
(E,2S)-6-((1S,3S,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo(9.7.0.01,3.05,10.014,18)octadec-11-en-15-yl)-2-methyl-4-oxohept-5-enoic acid
RefChem:143162
CHEMBL4440187
CHEBI:225177

2D Structure

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2D Structure of Gibbosic acid N

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 - 0.6904 69.04%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7420 74.20%
OATP2B1 inhibitior - 0.7192 71.92%
OATP1B1 inhibitior + 0.8473 84.73%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6532 65.32%
BSEP inhibitior + 0.8582 85.82%
P-glycoprotein inhibitior + 0.6504 65.04%
P-glycoprotein substrate + 0.5125 51.25%
CYP3A4 substrate + 0.6813 68.13%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8893 88.93%
CYP3A4 inhibition - 0.6806 68.06%
CYP2C9 inhibition - 0.7458 74.58%
CYP2C19 inhibition - 0.9016 90.16%
CYP2D6 inhibition - 0.9585 95.85%
CYP1A2 inhibition - 0.7997 79.97%
CYP2C8 inhibition + 0.5459 54.59%
CYP inhibitory promiscuity - 0.9324 93.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6113 61.13%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9264 92.64%
Skin irritation + 0.5139 51.39%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6516 65.16%
skin sensitisation - 0.7454 74.54%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6036 60.36%
Acute Oral Toxicity (c) I 0.5437 54.37%
Estrogen receptor binding + 0.6640 66.40%
Androgen receptor binding + 0.7585 75.85%
Thyroid receptor binding + 0.6862 68.62%
Glucocorticoid receptor binding + 0.8386 83.86%
Aromatase binding + 0.7717 77.17%
PPAR gamma + 0.6499 64.99%
Honey bee toxicity - 0.8002 80.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9947 99.47%

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 97.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.40% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.22% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.89% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 91.27% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.22% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.94% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.13% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.51% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.82% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.57% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.79% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.01% 97.25%
CHEMBL5028 O14672 ADAM10 83.98% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.92% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.80% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.45% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.96% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145721191
LOTUS LTS0013493
wikiData Q104995060