(1R,15S,16R,17S)-16-ethenyl-5-hydroxy-4-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
PubChem CID: 56589461
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids |
| Deep Smiles | C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NC6=O))CCcc6ccOC))cc6)O)))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1C2COC(OC3CCCCO3)CC2CC2C3CCCCC3CCN12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,15S,16R,17S)-16-ethenyl-5-hydroxy-4-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H31NO10 |
| Scaffold Graph Node Bond Level | O=C1C2=COC(OC3CCCCO3)CC2CC2c3ccccc3CCN12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMQSGTQSQZGJOG-MDXCLUIBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.56 |
| Logs | -2.827 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.411 |
| Synonyms | 3-o-dimethyl-2-o-methylalangiside |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, CO, cO, cOC |
| Compound Name | (1R,15S,16R,17S)-16-ethenyl-5-hydroxy-4-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 505.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.195 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 505.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6793573333333343 |
| Inchi | InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-18(33-2)17(28)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 |
| Smiles | COC1=C(C=C2CCN3[C@@H](C2=C1)C[C@H]4[C@H]([C@@H](OC=C4C3=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all