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ChemSpider ID: |
4942914
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Empirical Formula: |
C32H36N2O5
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Molecular Weight: |
528.6386
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Nominal Mass: |
528
Da
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Average Mass: |
528.6386
Da
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Monoisotopic Mass: |
528.262422
Da
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Systematic Name: |
(1E,4S,5E,7R,9E,11aR,14S,14aR,15S,15aR,16aS,16bR)-7-hydroxy-14-(1H-indol-3-ylmethyl)-4,6,15,15a-tetramethyl-4,7,14,14a,15,15a,16a,16b-octahydro-3H-cyclotrideca[d]oxireno[f]isoindole-8,11,12(13H)-trion
e
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SMILES: |
O=C6\C=C\C(=O)[C@H](O)C(=C\[C@@H](C)C/C=C/[C@@H]3[C@@]61C(=O)N[C@H]([C@@H]1[C@@H]([C@]2(O[C@H]23)C)C)Cc5c4ccccc4nc5)\C
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InChI: |
InChI=1/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
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InChIKey: |
OUMWCYMRLMEZJH-VOXRAUTJBA
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Std. InChI: |
InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
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Std. InChIKey: |
OUMWCYMRLMEZJH-VOXRAUTJSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(13)Cytochalasa-13,17,21-triene-1,20,23-trione, 6,7-epoxy-19-hydroxy-10-(1H-indol-3-yl)-16,18-dimethyl-, (7S,13E,16S,17E,19R,21E)-
(1E,4S,5E,7R,9E,11aR,14S,14aR,15S,15aR,16aS,16bR)-7-hydroxy-14-(1H-indol-3-ylmethyl)-4,6,15,15a-tetramethyl-4,7,14,14a,15,15a,16a,16b-octahydro-3H-cyclotrideca[d]oxireno[f]isoindole-8,11,12(13H)-trione
3H-cyclotridec[d]oxireno[f]isoindole-8,11,12(13H)-trione, 4,7,14,14a,15,15a,16a,16b-octahydro-7-hydroxy-14-(1H-indol-3-ylmethyl)-4,6,15,15a-tetramethyl-, (1E,4S,5E,7R,9E,11aR,14S,14aR,15S,15aR,16aS,16bR)-
chaetoglobin A
50335-03-0
[RN]
chaetoglobosin A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Descriptors:
0, 0, 0, 2, 1, 0, 0, 8, 0, 0, 1, 2, 20, 4, 3, 5, 9, 2, 3, 2, 6, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
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