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Resinacein 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 921981e0-9a33-41b7-842e-45b30651ae56
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (E)-3-hydroxy-2-methyl-4-oxo-6-[(3S,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44O8/c1-14(10-18(32)25(36)15(2)26(37)38)16-11-22(35)30(7)24-17(31)12-20-27(3,4)21(34)8-9-28(20,5)23(24)19(33)13-29(16,30)6/h10,15-17,20-22,25,31,34-36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10+/t15?,16-,17+,20?,21+,22+,25?,28+,29-,30+/m1/s1
InChI Key ZWSBRGIDEIYQSK-GKGAMFJCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O8
Molecular Weight 532.70 g/mol
Exact Mass 532.30361836 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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(E)-3-hydroxy-2-methyl-4-oxo-6-[(3S,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
(5E)-3-Hydroxy-2-methyl-4-oxo-6-((2S,5S,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)hept-5-enoate
(5E)-3-Hydroxy-2-methyl-4-oxo-6-[(2S,5S,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]hept-5-enoate
(E)-3-hydroxy-2-methyl-4-oxo-6-((3S,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)hept-5-enoic acid
RefChem:178912
CHEBI:215581

2D Structure

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2D Structure of Resinacein N

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9857 98.57%
Caco-2 - 0.7098 70.98%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8209 82.09%
OATP2B1 inhibitior - 0.7131 71.31%
OATP1B1 inhibitior + 0.8735 87.35%
OATP1B3 inhibitior - 0.4072 40.72%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5603 56.03%
BSEP inhibitior + 0.7313 73.13%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5213 52.13%
CYP3A4 substrate + 0.6675 66.75%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.8759 87.59%
CYP2C9 inhibition - 0.8517 85.17%
CYP2C19 inhibition - 0.8920 89.20%
CYP2D6 inhibition - 0.9592 95.92%
CYP1A2 inhibition - 0.9001 90.01%
CYP2C8 inhibition + 0.4446 44.46%
CYP inhibitory promiscuity - 0.9489 94.89%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6390 63.90%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9323 93.23%
Skin irritation + 0.6980 69.80%
Skin corrosion - 0.9339 93.39%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3781 37.81%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7578 75.78%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6226 62.26%
Acute Oral Toxicity (c) I 0.7770 77.70%
Estrogen receptor binding + 0.6749 67.49%
Androgen receptor binding + 0.6842 68.42%
Thyroid receptor binding + 0.5859 58.59%
Glucocorticoid receptor binding + 0.7795 77.95%
Aromatase binding + 0.7193 71.93%
PPAR gamma + 0.6079 60.79%
Honey bee toxicity - 0.7331 73.31%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9953 99.53%

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 96.48% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.44% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.79% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.08% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.25% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.24% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.03% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 91.27% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.77% 97.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 88.66% 88.84%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.55% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.62% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.48% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.66% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.47% 99.23%
CHEMBL5028 O14672 ADAM10 82.85% 97.50%
CHEMBL238 Q01959 Dopamine transporter 82.72% 95.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.22% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.83% 94.75%
CHEMBL2514 O95665 Neurotensin receptor 2 80.53% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.39% 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 139590942
LOTUS LTS0273063
wikiData Q105385189