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Beticolin 2

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 cc8f8f2c-51fd-419f-8d49-dcfdb9c0aa41
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl 4-chloro-8,13,15,20,22,25-hexahydroxy-30-methyl-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H23ClO13/c1-29-18-13-8(7-30(27(29)45-29)19(24(18)40)22(38)14-9(33)3-4-10(34)15(14)26(30)41)20(32)25-16(21(13)37)23(39)17-11(35)5-6-12(36)31(17,44-25)28(42)43-2/h3-4,12,18,27,33-34,36-39H,5-7H2,1-2H3
InChI Key KWKVKMGRGLNLIZ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H23ClO13
Molecular Weight 639.00 g/mol
Exact Mass 638.0827185 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 1

Synonyms

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137622-91-4
Beticolin-2
methyl 4-chloro-8,13,15,20,22,25-hexahydroxy-30-methyl-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate
4aH-7a,15-endo-Oxiranonaphtho(2',3':4,5)cyclohepta(1,2-b)xanthene-4a-carboxylic acid, 6-chloro-2,3,4,7,8,13,15,17-octahydro-1,4,9,12,14,16-hexahydroxy-18-methyl-8,13,17-trioxo-, methyl ester, (4R-(4alpha,4abeta,7abeta,15beta,18R*,20S*))-

2D Structure

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2D Structure of Beticolin 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9229 92.29%
Caco-2 - 0.8299 82.99%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5760 57.60%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.8452 84.52%
OATP1B3 inhibitior + 0.9093 90.93%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7643 76.43%
BSEP inhibitior + 0.8348 83.48%
P-glycoprotein inhibitior + 0.6569 65.69%
P-glycoprotein substrate + 0.5352 53.52%
CYP3A4 substrate + 0.7270 72.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.8867 88.67%
CYP2C9 inhibition - 0.6787 67.87%
CYP2C19 inhibition - 0.7146 71.46%
CYP2D6 inhibition - 0.8330 83.30%
CYP1A2 inhibition - 0.7487 74.87%
CYP2C8 inhibition + 0.7265 72.65%
CYP inhibitory promiscuity - 0.7624 76.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Danger 0.5570 55.70%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.7223 72.23%
Skin corrosion - 0.9118 91.18%
Ames mutagenesis + 0.5436 54.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8045 80.45%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5945 59.45%
Acute Oral Toxicity (c) III 0.4163 41.63%
Estrogen receptor binding + 0.8135 81.35%
Androgen receptor binding + 0.7475 74.75%
Thyroid receptor binding + 0.5671 56.71%
Glucocorticoid receptor binding + 0.7644 76.44%
Aromatase binding + 0.6813 68.13%
PPAR gamma + 0.6484 64.84%
Honey bee toxicity - 0.7912 79.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9728 97.28%

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 99.80% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.74% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 96.79% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.08% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.80% 85.30%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.02% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.65% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.57% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.01% 94.00%
CHEMBL261 P00915 Carbonic anhydrase I 87.55% 96.76%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.48% 92.88%
CHEMBL2581 P07339 Cathepsin D 87.22% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.45% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.57% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%
CHEMBL4208 P20618 Proteasome component C5 84.69% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.25% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.18% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 82.17% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.28% 96.77%
CHEMBL5028 O14672 ADAM10 81.16% 97.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.85% 91.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.78% 96.38%
CHEMBL3401 O75469 Pregnane X receptor 80.78% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.43% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.38% 85.00%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 80.16% 98.57%

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.
There are no matching plants.

Cross-Links

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PubChem 160025
LOTUS LTS0036838
wikiData Q105146998