Chaetoglobosin A
PubChem CID: 6438437
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| Compound Synonyms | Chaetoglobosin A, Chaetoglobosins, 50335-03-0, 73AYL68TNX, (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione, DTXSID20891790, MLS000876953, NSC 366739, CHEBI:68798, BRN 1097707, NSC-366739, (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo(11.8.0.01,18.014,16)henicosa-3,7,11-triene-2,5,21-trione, SMR000440607, UNII-73AYL68TNX, SCHEMBL33582, CHEMBL472850, MEGxm0_000025, ACon0_000301, ACon1_002056, OUMWCYMRLMEZJH-VOXRAUTJSA-, REGID_for_CID_6438437, DTXCID201031028, (1E,4S,5E,7R,9E,11aR,14S,14aR,15S,15aR,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, (1E,4S,5E,7R,9E,11aR,14S,14aR,15S,15aR,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, HY-N6744, LMPK11000003, (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)-, BC162713, Chaetoglobosin A - From chaetomium globosum, CS-0092508, NS00094878, Q15410885, 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 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C32H36N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUMWCYMRLMEZJH-VOXRAUTJSA-N |
| Fcsp3 | 0.46875 |
| Logs | -4.517 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.584 |
| Compound Name | Chaetoglobosin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.262 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.5692930307692325 |
| 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 |
| Smiles | C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients