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Marianine

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 1f10f899-1fa4-4ca3-96dc-b0f94c616533
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical) CC(CCC(=C)C(C)(C)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C
SMILES (Isomeric) C[C@H](CCC(=C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI InChI=1S/C31H50O3/c1-19(10-11-20(2)28(5,6)34)21-12-17-31(9)26-22(13-16-30(21,31)8)29(7)15-14-25(33)27(3,4)24(29)18-23(26)32/h19,21,24-25,33-34H,2,10-18H2,1,3-9H3/t19-,21-,24+,25+,29-,30-,31+/m1/s1
InChI Key UVPFSDRHWXKUSF-FRIHGVDDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H50O3
Molecular Weight 470.70 g/mol
Exact Mass 470.37599545 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 7.10
Atomic LogP (AlogP) 7.02
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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24-methylene-7-oxo-lanosta-8(9)-3beta,25-diol
(3beta)-3,25-dihydroxy-24-methylidenelanost-8-en-7-one
CHEBI:66673
Q27135293
(3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

2D Structure

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2D Structure of Marianine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5978 59.78%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7735 77.35%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8368 83.68%
OATP1B3 inhibitior + 0.9082 90.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.7999 79.99%
P-glycoprotein inhibitior - 0.4775 47.75%
P-glycoprotein substrate - 0.6148 61.48%
CYP3A4 substrate + 0.6901 69.01%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.8858 88.58%
CYP3A4 inhibition - 0.7958 79.58%
CYP2C9 inhibition - 0.8988 89.88%
CYP2C19 inhibition - 0.8702 87.02%
CYP2D6 inhibition - 0.9530 95.30%
CYP1A2 inhibition - 0.9444 94.44%
CYP2C8 inhibition - 0.5768 57.68%
CYP inhibitory promiscuity - 0.7038 70.38%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6236 62.36%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9218 92.18%
Skin irritation + 0.6062 60.62%
Skin corrosion - 0.9538 95.38%
Ames mutagenesis - 0.6837 68.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.5848 58.48%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7113 71.13%
Acute Oral Toxicity (c) III 0.5763 57.63%
Estrogen receptor binding + 0.7241 72.41%
Androgen receptor binding + 0.7663 76.63%
Thyroid receptor binding + 0.7275 72.75%
Glucocorticoid receptor binding + 0.7808 78.08%
Aromatase binding + 0.7314 73.14%
PPAR gamma + 0.5932 59.32%
Honey bee toxicity - 0.6948 69.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9968 99.68%

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 98.58% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.32% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.22% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.44% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.21% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.89% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.92% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 85.51% 93.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.36% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.34% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.31% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.06% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.81% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 83.78% 97.79%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.59% 98.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.99% 93.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.53% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.40% 93.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.34% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.15% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.92% 96.61%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.83% 92.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.60% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.58% 100.00%

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.
Silybum marianum

Cross-Links

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PubChem 11569021
NPASS NPC243871
LOTUS LTS0142102
wikiData Q27135293