Indaconitine
PubChem CID: 60208143
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| Compound Synonyms | Indaconitine, 15-Deoxyaconitine, Acetylbenzoylpseudaconine, Acetylbenzoylpseudoaconine, HNC9MLB3BL, UNII-HNC9MLB3BL, INDACONITINE [MI], BRN 0074036, 5-21-06-00308 (Beilstein Handbook Reference), 4491-19-4, Indaconitone, Aconitane-3,8,13,14-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1.alpha.,3.alpha.,6.alpha.,14.alpha.,16.beta.)-, Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-, ((1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) benzoate, (1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,14R,16S,17S,18S)-8-(Acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-4-yl benzoic acid, (1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,14R,16S,17S,18S)-8-(Acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl benzoic acid, [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate, ACONITANE-3,8,13,14-TETROL, 20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-, 8-ACETATE 14-BENZOATE, (1ALPHA,3ALPHA,6ALPHA,14ALPHA,16BETA)- |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C34H47NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHDZNMWTZQPAEW-IOZYTHHVSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.644 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.771 |
| Compound Name | Indaconitine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 629.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 629.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 629.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.910847666666668 |
| Inchi | InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lycoris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Maytenus Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients