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Crisamicin C

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 8b9c1a8f-f964-4030-91e7-dbe84dd13d42
Taxonomy Lignans, neolignans and related compounds > Lignan lactones
IUPAC Name 7-hydroxy-5-(7-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl)-17-methyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione
SMILES (Canonical) CC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C(C2=O)C=C(C=C4O)C5=CC6=C(C(=C5)O)C(=O)C78C9C(CC(=O)O9)OC(C7(C6=O)O8)C
SMILES (Isomeric) CC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C(C2=O)C=C(C=C4O)C5=CC6=C(C(=C5)O)C(=O)C78C9C(CC(=O)O9)OC(C7(C6=O)O8)C
InChI InChI=1S/C32H22O13/c1-9-21-24(27-17(41-9)7-19(35)43-27)26(38)22-13(25(21)37)3-11(5-15(22)33)12-4-14-23(16(34)6-12)29(40)32-30-18(8-20(36)44-30)42-10(2)31(32,45-32)28(14)39/h3-6,9-10,17-18,27,30,33-34H,7-8H2,1-2H3
InChI Key CHWSBZJOQBRSAL-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H22O13
Molecular Weight 614.50 g/mol
Exact Mass 614.10604075 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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DTXSID30905635
10-Hydroxy-8-(10-hydroxy-5-methyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-furo[3,2-b]naphtho[2,3-d]pyran-8-yl)-5-methyl-3a,11b-dihydro-5H-5a,11a-epoxyfuro[3,2-b]naphtho[2,3-d]pyran-2,6,11(3H)-trione

2D Structure

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2D Structure of Crisamicin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9828 98.28%
Caco-2 - 0.8394 83.94%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8241 82.41%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.8206 82.06%
OATP1B3 inhibitior + 0.9258 92.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7349 73.49%
P-glycoprotein inhibitior + 0.7786 77.86%
P-glycoprotein substrate - 0.5896 58.96%
CYP3A4 substrate + 0.6824 68.24%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition + 0.5185 51.85%
CYP2C9 inhibition + 0.5476 54.76%
CYP2C19 inhibition - 0.6598 65.98%
CYP2D6 inhibition - 0.8943 89.43%
CYP1A2 inhibition - 0.8608 86.08%
CYP2C8 inhibition + 0.6592 65.92%
CYP inhibitory promiscuity - 0.5920 59.20%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5248 52.48%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.7110 71.10%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3755 37.55%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6177 61.77%
skin sensitisation - 0.7486 74.86%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6353 63.53%
Acute Oral Toxicity (c) III 0.3287 32.87%
Estrogen receptor binding + 0.7961 79.61%
Androgen receptor binding + 0.7542 75.42%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7553 75.53%
Aromatase binding + 0.6255 62.55%
PPAR gamma + 0.6622 66.22%
Honey bee toxicity - 0.7651 76.51%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9824 98.24%

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 98.40% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.96% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.99% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.92% 93.40%
CHEMBL2581 P07339 Cathepsin D 95.75% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.44% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.62% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.43% 93.03%
CHEMBL226 P30542 Adenosine A1 receptor 91.34% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.69% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.06% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.60% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.81% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.74% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.80% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.98% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.45% 96.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.83% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.46% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 81.70% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.68% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.65% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.22% 97.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.61% 80.33%

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 127651
LOTUS LTS0189040
wikiData Q82874150