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Bazzanin O

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 cd2b67b1-7ed2-4cb4-85e2-9c4561c3095b
Taxonomy Benzenoids > Phenols > Halophenols
IUPAC Name (20Z)-4,6,17,23,26-pentachloro-13-methoxypentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(25),2,4,6,10(28),11,13,15,17,19(27),20,22(26),23-tridecaene-5,16,24-triol
SMILES (Canonical) COC1=C2C=C(CCC3=C(C(=C(C=C3C4=CC(=C(C=CC5=CC2=C(C(=C5)Cl)O)C(=C4O)Cl)Cl)Cl)O)Cl)C=C1
SMILES (Isomeric) COC1=C2C=C(CCC3=C(C(=C(C=C3C4=CC(=C(/C=C\C5=CC2=C(C(=C5)Cl)O)C(=C4O)Cl)Cl)Cl)O)Cl)C=C1
InChI InChI=1S/C29H19Cl5O4/c1-38-24-7-4-13-2-5-15-17(11-23(32)29(37)25(15)33)20-12-21(30)16(26(34)28(20)36)6-3-14-9-19(18(24)8-13)27(35)22(31)10-14/h3-4,6-12,35-37H,2,5H2,1H3/b6-3-
InChI Key ASWYDFIYBFEIEB-UTCJRWHESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H19Cl5O4
Molecular Weight 608.70 g/mol
Exact Mass 607.969647 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 9.90
Atomic LogP (AlogP) 9.68
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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10,12,6',10'14'-Pentachloroisoplagiochin C
(20Z)-4,6,17,23,26-pentachloro-13-methoxypentacyclo[20.2.2.1~10,14~.1~15,19~.0~2,7~]octacosa-1(24),2,4,6,10(28),11,13,15(27),16,18,20,22,25-tridecaene-5,16,24-triol (non-preferred name)
8H-7,14c-methanocyclohepta[3',4']benz[1',2':2,3]azuleno[6,5-c][1,2]dioxole-3,8(4H)-dione, 15-(acetyloxy)-1,2,5,7,7a,9,10,10a,13,14b-decahydro-10a-hydroxy-1,6,9,13,13,14b-hexamethyl-4-(1-methylethyl)-,
InChI=1/C29H19Cl5O4/c1-38-24-7-4-13-2-5-15-17(11-23(32)29(37)25(15)33)20-12-21(30)16(26(34)28(20)36)6-3-14-9-19(18(24)8-13)27(35)22(31)10-14/h3-4,6-12,35-37H,2,5H2,1H3/b6-3

2D Structure

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2D Structure of Bazzanin O

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9817 98.17%
Caco-2 - 0.7136 71.36%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.8469 84.69%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8510 85.10%
OATP1B3 inhibitior + 0.9502 95.02%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9857 98.57%
P-glycoprotein inhibitior + 0.6270 62.70%
P-glycoprotein substrate - 0.5681 56.81%
CYP3A4 substrate + 0.6638 66.38%
CYP2C9 substrate - 0.6145 61.45%
CYP2D6 substrate + 0.3619 36.19%
CYP3A4 inhibition - 0.5469 54.69%
CYP2C9 inhibition + 0.8887 88.87%
CYP2C19 inhibition + 0.8894 88.94%
CYP2D6 inhibition - 0.8429 84.29%
CYP1A2 inhibition + 0.9253 92.53%
CYP2C8 inhibition + 0.7462 74.62%
CYP inhibitory promiscuity + 0.8164 81.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6167 61.67%
Carcinogenicity (trinary) Non-required 0.4496 44.96%
Eye corrosion - 0.9745 97.45%
Eye irritation - 0.8828 88.28%
Skin irritation - 0.6481 64.81%
Skin corrosion - 0.9260 92.60%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8183 81.83%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.6466 64.66%
skin sensitisation - 0.7792 77.92%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7412 74.12%
Acute Oral Toxicity (c) III 0.5756 57.56%
Estrogen receptor binding + 0.8874 88.74%
Androgen receptor binding + 0.8821 88.21%
Thyroid receptor binding + 0.7762 77.62%
Glucocorticoid receptor binding + 0.8949 89.49%
Aromatase binding + 0.6062 60.62%
PPAR gamma + 0.8816 88.16%
Honey bee toxicity - 0.8686 86.86%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6152 61.52%
Fish aquatic toxicity + 0.9918 99.18%

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 98.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.39% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.90% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.38% 98.95%
CHEMBL4208 P20618 Proteasome component C5 88.59% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.26% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.59% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.42% 94.45%
CHEMBL2056 P21728 Dopamine D1 receptor 86.68% 91.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.67% 95.34%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.41% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.23% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.42% 95.50%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 82.57% 91.79%
CHEMBL3194 P02766 Transthyretin 82.49% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 82.08% 90.20%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.99% 90.24%
CHEMBL3116 P50750 Cyclin-dependent kinase 9 81.86% 96.31%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.81% 96.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.71% 95.78%
CHEMBL2535 P11166 Glucose transporter 81.42% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.23% 89.62%

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.
Lepidozia incurvata

Cross-Links

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PubChem 641708
LOTUS LTS0130649
wikiData Q104918146