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Resinacein M

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 66394ba0-e289-437b-8edd-dbace6829f40
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (E)-6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methyl-4-oxohept-5-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O8/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/h10,15-17,20-21,25,31,34,36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10+/t15?,16-,17+,20?,21+,25?,28+,29-,30+/m1/s1
InChI Key RRZCIJOEXYRBDW-XYTNWHGLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O8
Molecular Weight 530.60 g/mol
Exact Mass 530.28796829 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 3.02
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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(E)-6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methyl-4-oxohept-5-enoic acid
(5E)-6-((2S,5S,9S,11R,14R,15R)-5,9-Dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-3-hydroxy-2-methyl-4-oxohept-5-enoate
(5E)-6-[(2S,5S,9S,11R,14R,15R)-5,9-Dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-3-hydroxy-2-methyl-4-oxohept-5-enoate
(E)-6-((3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxohept-5-enoic acid
RefChem:178911
CHEBI:215575

2D Structure

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2D Structure of Resinacein M

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 - 0.7170 71.70%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8209 82.09%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.8577 85.77%
OATP1B3 inhibitior - 0.4072 40.72%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5603 56.03%
BSEP inhibitior + 0.8559 85.59%
P-glycoprotein inhibitior - 0.4289 42.89%
P-glycoprotein substrate - 0.5051 50.51%
CYP3A4 substrate + 0.6761 67.61%
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 + 0.4720 47.20%
CYP inhibitory promiscuity - 0.9489 94.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6390 63.90%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9240 92.40%
Skin irritation + 0.6980 69.80%
Skin corrosion - 0.9339 93.39%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4290 42.90%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7578 75.78%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7105 71.05%
Acute Oral Toxicity (c) I 0.7770 77.70%
Estrogen receptor binding + 0.6754 67.54%
Androgen receptor binding + 0.6909 69.09%
Thyroid receptor binding + 0.5749 57.49%
Glucocorticoid receptor binding + 0.7996 79.96%
Aromatase binding + 0.7562 75.62%
PPAR gamma + 0.6462 64.62%
Honey bee toxicity - 0.7483 74.83%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6700 67.00%
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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.20% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.29% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.14% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.72% 96.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 93.46% 88.84%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.95% 85.30%
CHEMBL340 P08684 Cytochrome P450 3A4 91.03% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 90.28% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.95% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.26% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.88% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.54% 100.00%
CHEMBL238 Q01959 Dopamine transporter 86.31% 95.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.94% 93.56%
CHEMBL5028 O14672 ADAM10 83.52% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.92% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.60% 85.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.43% 85.31%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.63% 95.00%

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 139590941
LOTUS LTS0203954
wikiData Q105244472