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Morellinol

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 ed443da6-57ad-4edc-ba79-7e618e929276
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name 12-hydroxy-19-[(E)-4-hydroxy-3-methylbut-2-enyl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
SMILES (Canonical) CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)CO)O)C=CC(O2)(C)C)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/CO)O)C=CC(O2)(C)C)C
InChI InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+
InChI Key UWZMGTSPGQXAAP-VCHYOVAHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H38O7
Molecular Weight 546.60 g/mol
Exact Mass 546.26175355 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.42
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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Morellinol
149655-53-8
CHEBI:190372
UWZMGTSPGQXAAP-VCHYOVAHSA-N
1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-1-(4-hydroxy-3-methyl-2-butenyl)-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-, [1R-[1.alpha.,1(Z),3a.beta.,5.alpha.,14as*]]-
12-hydroxy-19-[(E)-4-hydroxy-3-methylbut-2-enyl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione

2D Structure

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2D Structure of Morellinol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9851 98.51%
Caco-2 - 0.7226 72.26%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8365 83.65%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.7019 70.19%
OATP1B3 inhibitior + 0.9632 96.32%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7564 75.64%
BSEP inhibitior + 0.9918 99.18%
P-glycoprotein inhibitior + 0.8034 80.34%
P-glycoprotein substrate + 0.6429 64.29%
CYP3A4 substrate + 0.6943 69.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8489 84.89%
CYP3A4 inhibition - 0.6501 65.01%
CYP2C9 inhibition - 0.6792 67.92%
CYP2C19 inhibition - 0.7055 70.55%
CYP2D6 inhibition - 0.9052 90.52%
CYP1A2 inhibition - 0.6244 62.44%
CYP2C8 inhibition + 0.6876 68.76%
CYP inhibitory promiscuity - 0.6423 64.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4875 48.75%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8788 87.88%
Skin irritation - 0.6513 65.13%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5327 53.27%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8193 81.93%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7021 70.21%
Acute Oral Toxicity (c) III 0.4347 43.47%
Estrogen receptor binding + 0.8458 84.58%
Androgen receptor binding + 0.7553 75.53%
Thyroid receptor binding + 0.6250 62.50%
Glucocorticoid receptor binding + 0.8431 84.31%
Aromatase binding + 0.8373 83.73%
PPAR gamma + 0.7819 78.19%
Honey bee toxicity - 0.6771 67.71%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7200 72.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.45% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.05% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.63% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.57% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 90.47% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.04% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.00% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.70% 97.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.55% 91.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.61% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.77% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 85.60% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.40% 96.90%
CHEMBL1951 P21397 Monoamine oxidase A 82.80% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.30% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.88% 91.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.37% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.18% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.52% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.20% 86.33%

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.
Garcinia hanburyi

Cross-Links

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PubChem 5364072
NPASS NPC42770
LOTUS LTS0240529
wikiData Q105280632