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Grincamycin 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 59f194cb-da95-4518-876f-9f21ba2968a1
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (3R)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-5,10-dihydroxy-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrotetracene-1,6,11-trione
SMILES (Canonical) CC1C(CCC(O1)OC2(CC3=C(C4=C(C=C3C(=O)C2)C(=O)C5=C(C4=O)C=CC(=C5O)C6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)O)C)OC9C=CC(=O)C(O9)C
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H](O1)O[C@@]2(CC3=C(C4=C(C=C3C(=O)C2)C(=O)C5=C(C4=O)C=CC(=C5O)[C@H]6C[C@@H]7[C@@H]([C@H](O6)C)O[C@H]8[C@@H](O7)CC(=O)[C@@H](O8)C)O)C)O[C@H]9C=CC(=O)[C@@H](O9)C
InChI InChI=1S/C43H46O15/c1-17-26(44)8-10-33(52-17)56-29-9-11-34(53-19(29)3)58-43(5)15-25-23(28(46)16-43)12-24-36(40(25)50)38(48)22-7-6-21(37(47)35(22)39(24)49)30-14-31-41(20(4)51-30)57-42-32(55-31)13-27(45)18(2)54-42/h6-8,10,12,17-20,29-34,41-42,47,50H,9,11,13-16H2,1-5H3/t17-,18-,19-,20+,29-,30+,31+,32-,33-,34-,41+,42-,43+/m0/s1
InChI Key HQRAGKSDWBVQSM-LVDGLTGYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H46O15
Molecular Weight 802.80 g/mol
Exact Mass 802.28367076 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Grincamycin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9372 93.72%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7893 78.93%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.8203 82.03%
OATP1B3 inhibitior - 0.4007 40.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6858 68.58%
BSEP inhibitior + 0.9675 96.75%
P-glycoprotein inhibitior + 0.7850 78.50%
P-glycoprotein substrate + 0.7918 79.18%
CYP3A4 substrate + 0.7452 74.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8659 86.59%
CYP3A4 inhibition - 0.9144 91.44%
CYP2C9 inhibition - 0.8886 88.86%
CYP2C19 inhibition - 0.8920 89.20%
CYP2D6 inhibition - 0.9577 95.77%
CYP1A2 inhibition - 0.5544 55.44%
CYP2C8 inhibition + 0.7657 76.57%
CYP inhibitory promiscuity - 0.9000 90.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5637 56.37%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7223 72.23%
Skin corrosion - 0.9260 92.60%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6929 69.29%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8998 89.98%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5885 58.85%
Acute Oral Toxicity (c) I 0.5145 51.45%
Estrogen receptor binding + 0.8732 87.32%
Androgen receptor binding + 0.7406 74.06%
Thyroid receptor binding + 0.5487 54.87%
Glucocorticoid receptor binding + 0.8434 84.34%
Aromatase binding + 0.7519 75.19%
PPAR gamma + 0.7700 77.00%
Honey bee toxicity - 0.6780 67.80%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9956 99.56%

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 99.84% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.38% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.53% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 96.70% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.68% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.43% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.93% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.86% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.81% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.67% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.56% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.36% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.08% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.75% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.85% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.54% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.29% 96.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.29% 97.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.17% 96.77%
CHEMBL1902 P62942 FK506-binding protein 1A 88.66% 97.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.62% 92.94%
CHEMBL2535 P11166 Glucose transporter 86.32% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.01% 90.71%
CHEMBL2056 P21728 Dopamine D1 receptor 85.50% 91.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.66% 95.64%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.97% 85.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.39% 96.67%
CHEMBL340 P08684 Cytochrome P450 3A4 82.04% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.68% 97.14%

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 139589441
LOTUS LTS0074470
wikiData Q105032396