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schizolaenone A

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 34fbfd66-6968-48ac-af4b-3bad22a15f30
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones
IUPAC Name (2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCCC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)/C)C
InChI InChI=1S/C30H36O5/c1-18(2)7-6-8-20(5)10-11-21-15-22(12-14-24(21)31)27-17-26(33)29-28(35-27)16-25(32)23(30(29)34)13-9-19(3)4/h7,9-10,12,14-16,27,31-32,34H,6,8,11,13,17H2,1-5H3/b20-10+/t27-/m0/s1
InChI Key NALIGSFHPZUJQO-KIAIXJHNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O5
Molecular Weight 476.60 g/mol
Exact Mass 476.25627424 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.25
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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CHEBI:66433
(2S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one
(2S)-2-(3-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one
(2S)-2-(3-((2E)-3,7-dimethylocta-2,6-dienyl)-4-hydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
(2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
RefChem:181842
849665-20-9
(2S)-5,7,4'-trihydroxy-6-(3-methyl-but-2-enyl)-3'-(geranyl)flavanone
CHEMBL516931
NCGC00488473-01
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of schizolaenone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9806 98.06%
Caco-2 - 0.6698 66.98%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7635 76.35%
OATP2B1 inhibitior - 0.7187 71.87%
OATP1B1 inhibitior + 0.8957 89.57%
OATP1B3 inhibitior + 0.9047 90.47%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9731 97.31%
P-glycoprotein inhibitior + 0.8539 85.39%
P-glycoprotein substrate - 0.7536 75.36%
CYP3A4 substrate + 0.5938 59.38%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7912 79.12%
CYP3A4 inhibition + 0.6469 64.69%
CYP2C9 inhibition - 0.5737 57.37%
CYP2C19 inhibition + 0.6029 60.29%
CYP2D6 inhibition - 0.7971 79.71%
CYP1A2 inhibition + 0.8258 82.58%
CYP2C8 inhibition - 0.6233 62.33%
CYP inhibitory promiscuity + 0.7323 73.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7560 75.60%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8671 86.71%
Skin irritation - 0.7522 75.22%
Skin corrosion - 0.9378 93.78%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7365 73.65%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.7893 78.93%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6934 69.34%
Acute Oral Toxicity (c) III 0.3582 35.82%
Estrogen receptor binding + 0.8822 88.22%
Androgen receptor binding + 0.7406 74.06%
Thyroid receptor binding + 0.6499 64.99%
Glucocorticoid receptor binding + 0.8357 83.57%
Aromatase binding + 0.6896 68.96%
PPAR gamma + 0.8507 85.07%
Honey bee toxicity - 0.8087 80.87%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
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 99.74% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.04% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.26% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 93.88% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.36% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.23% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.80% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.11% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.52% 99.15%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 87.05% 92.68%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.85% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.63% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.41% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.35% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.21% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.35% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.95% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 83.20% 91.49%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.10% 89.34%
CHEMBL1929 P47989 Xanthine dehydrogenase 82.66% 96.12%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.99% 99.17%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.15% 96.37%
CHEMBL4208 P20618 Proteasome component C5 80.56% 90.00%

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.
Schizolaena hystrix

Cross-Links

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PubChem 11420157
LOTUS LTS0182806
wikiData Q27134994