Indanomycin
PubChem CID: 10345604
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | INDANOMYCIN, INDANOMYCIN FROM STREPTOMYCES*ANTIBIOTIC US, CHEBI:141380, 66513-28-8, X-14547A, (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid, (2R)-2-((2R,5S,6R)-6-((3E,5E)-6-((1S,3aR,4S,5S,7aS)-1-ethyl-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)hexa-3,5-dien-3-yl)-5-methyltetrahydro-2H-pyran-2-yl)propanoic acid, (2R)-2-((2R,5S,6R)-6-((3E,5E)-6-((1S,3aR,4S,5S,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)hexa-3,5-dien-3-yl)-5-methyloxan-2-yl)propanoic acid, (2R)-2-[(2R,5S,6R)-6-{(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-1-ethyl-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl}-5-methyltetrahydro-2H-pyran-2-yl]propanoic acid, Antibiotic X-14547A, SCHEMBL1230891, GTPL10949, AKOS040754438, (-)-X-14547A, Q43638081 |
|---|---|
| Topological Polar Surface Area | 79.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C31H43NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAIPOTOKPGDCHA-MWBHXQFBSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -4.385 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.972 |
| Compound Name | Indanomycin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 493.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.319 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 493.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.046443377777779 |
| Inchi | InChI=1S/C31H43NO4/c1-5-21-13-16-25-24(21)15-14-23(28(25)29(33)26-11-8-18-32-26)10-7-9-22(6-2)30-19(3)12-17-27(36-30)20(4)31(34)35/h7-11,14-15,18-21,23-25,27-28,30,32H,5-6,12-13,16-17H2,1-4H3,(H,34,35)/b10-7+,22-9+/t19-,20+,21-,23+,24+,25+,27+,28+,30+/m0/s1 |
| Smiles | CC[C@H]1CC[C@@H]2[C@@H]1C=C[C@H]([C@H]2C(=O)C3=CC=CN3)/C=C/C=C(\CC)/[C@H]4[C@H](CC[C@@H](O4)[C@@H](C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients