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Castacrenin G

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 f8c82da9-9c54-4f16-958f-82d26a9d0fda
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.334,54.241,44.02,20.05,10.011,16.023,28.033,57.037,53.039,52.042,51.043,48.037,60]dohexaconta-5,7,9,11,13,15,23,25,27,29(57),30,32,34,39(52),40,42(51),43(48),44,46-nonadecaene-4,17,22,36,50,56,59,61-octone
SMILES (Canonical) C1C2C(C3C4C5C6=C(C(=C7C8=C6C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)OC55C(C(=C(C5=O)O)C5=C(C(=C(C(=C5C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)C(=O)O4)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C3C4C5C6=C(C(=C7C8=C6C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)OC55C(C(=C(C5=O)O)C5=C(C(=C(C(=C5C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)C(=O)O4)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C54H28O32/c55-10-1-6-15(32(63)28(10)59)16-7(2-11(56)29(60)33(16)64)49(74)81-40-14(5-79-47(6)72)80-48(73)8-3-12(57)30(61)34(65)17(8)19-22-20(36(67)38(69)35(19)66)24-27-53(78)84-44(45(40)85-51(22)76)26-25-23-21-18-9(4-13(58)31(62)41(18)83-52(23)77)50(75)82-42(21)39(70)43(25)86-54(26,27)46(71)37(24)68/h1-4,14,26-27,40,44-45,55-70H,5H2
InChI Key IVKFUZPXWZMSIV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H28O32
Molecular Weight 1188.80 g/mol
Exact Mass 1188.0563687 g/mol
Topological Polar Surface Area (TPSA) 534.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 32
H-Bond Donor 16
Rotatable Bonds 0

Synonyms

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DTXSID101317728
200435-38-7

2D Structure

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2D Structure of Castacrenin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9308 93.08%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7702 77.02%
OATP2B1 inhibitior - 0.7124 71.24%
OATP1B1 inhibitior + 0.8301 83.01%
OATP1B3 inhibitior + 0.9587 95.87%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8990 89.90%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.7228 72.28%
CYP3A4 substrate + 0.7050 70.50%
CYP2C9 substrate - 0.7871 78.71%
CYP2D6 substrate - 0.8535 85.35%
CYP3A4 inhibition - 0.7602 76.02%
CYP2C9 inhibition + 0.5996 59.96%
CYP2C19 inhibition - 0.5618 56.18%
CYP2D6 inhibition - 0.7800 78.00%
CYP1A2 inhibition - 0.6616 66.16%
CYP2C8 inhibition + 0.7828 78.28%
CYP inhibitory promiscuity - 0.7095 70.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5212 52.12%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.8915 89.15%
Skin irritation - 0.6960 69.60%
Skin corrosion - 0.9198 91.98%
Ames mutagenesis + 0.6236 62.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7994 79.94%
Micronuclear + 0.7833 78.33%
Hepatotoxicity + 0.6075 60.75%
skin sensitisation - 0.7099 70.99%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6012 60.12%
Acute Oral Toxicity (c) III 0.3926 39.26%
Estrogen receptor binding + 0.8017 80.17%
Androgen receptor binding + 0.7744 77.44%
Thyroid receptor binding + 0.5461 54.61%
Glucocorticoid receptor binding + 0.6015 60.15%
Aromatase binding + 0.6183 61.83%
PPAR gamma + 0.7419 74.19%
Honey bee toxicity - 0.6178 61.78%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9756 97.56%

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 99.77% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.25% 91.49%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 94.75% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.34% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.68% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.49% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.56% 93.03%
CHEMBL2581 P07339 Cathepsin D 91.00% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 90.26% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.02% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.28% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.62% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 87.21% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.88% 89.34%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.69% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.22% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.92% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.35% 91.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.96% 91.38%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.44% 96.67%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.16% 94.42%

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.
Castanea crenata

Cross-Links

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PubChem 22834921
LOTUS LTS0009832
wikiData Q105121084