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Moralbanone

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 6df9312c-c261-4960-ab1c-267a40ad3ef5
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
IUPAC Name 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H34O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-23-25(33)16-26(34)29-27(35)17-28(36-30(23)29)22-14-12-21(31)15-24(22)32/h7,9,11-12,14-17,31-34H,5-6,8,10,13H2,1-4H3/b19-9+,20-11+
InChI Key KVTGJUFKNDYOTO-VQCWNDBCSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C30H34O6
Molecular Weight 490.60 g/mol
Exact Mass 490.23553880 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.24
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-4-one
2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-8-(3,7,11-trimethyl-dodeca-2,6,10-trienyl)-chromen-4-one
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-4H-chromen-4-one
4H-1-benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]-
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-4H-chromen-4-one
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-4-one
4H-1-benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl)-
RefChem:159696
554403-01-9
InChI=1/C30H34O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-23-25(33)16-26(34)29-27(35)17-28(36-30(23)29)22-14-12-21(31)15-24(22)32/h7,9,11-12,14-17,31-34H,5-6,8,10,13H2,1-4H3/b19-9+,20-11
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Moralbanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9881 98.81%
Caco-2 - 0.7719 77.19%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7398 73.98%
OATP2B1 inhibitior + 0.5732 57.32%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.8838 88.38%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9227 92.27%
P-glycoprotein inhibitior + 0.8039 80.39%
P-glycoprotein substrate - 0.5376 53.76%
CYP3A4 substrate + 0.6016 60.16%
CYP2C9 substrate - 0.5755 57.55%
CYP2D6 substrate - 0.8328 83.28%
CYP3A4 inhibition + 0.6144 61.44%
CYP2C9 inhibition + 0.5937 59.37%
CYP2C19 inhibition + 0.6435 64.35%
CYP2D6 inhibition - 0.8016 80.16%
CYP1A2 inhibition + 0.8539 85.39%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.8048 80.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7643 76.43%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8027 80.27%
Skin irritation - 0.7641 76.41%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6512 65.12%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.7544 75.44%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7380 73.80%
Acute Oral Toxicity (c) III 0.4354 43.54%
Estrogen receptor binding + 0.8779 87.79%
Androgen receptor binding + 0.8523 85.23%
Thyroid receptor binding + 0.6470 64.70%
Glucocorticoid receptor binding + 0.8064 80.64%
Aromatase binding + 0.6817 68.17%
PPAR gamma + 0.8489 84.89%
Honey bee toxicity - 0.7621 76.21%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.88% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.62% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.03% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 95.40% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.18% 92.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.87% 89.00%
CHEMBL242 Q92731 Estrogen receptor beta 89.62% 98.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.03% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.92% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.99% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.90% 96.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.18% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.06% 90.71%
CHEMBL3194 P02766 Transthyretin 85.23% 90.71%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.00% 83.57%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.57% 91.38%
CHEMBL2039 P27338 Monoamine oxidase B 82.12% 92.51%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.43% 94.00%

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.
Morus alba

Cross-Links

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PubChem 5319892
LOTUS LTS0159371
wikiData Q105146712