(1S,18S,19R,20S)-19-ethenyl-7-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15-pentaen-14-one
PubChem CID: 70675008
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| Compound Synonyms | CHEMBL4450691 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CC2C1CCC1C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | C=C[C@H][C@@H]OC=C[C@H]6C[C@@H]NC6=O))CCcc6[nH]cc5cccc6))O)))))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1C2COC(OC3CCCCO3)CC2CC2C3NC4CCCCC4C3CCN12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,18S,19R,20S)-19-ethenyl-7-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15-pentaen-14-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30N2O9 |
| Scaffold Graph Node Bond Level | O=C1C2=COC(OC3CCCCO3)CC2CC2c3[nH]c4ccccc4c3CCN12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDYTVCFDZWEYRR-KDLXYAJASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.979 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.024 |
| Synonyms | 10-hydroxystrictosamide |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, CO, cO, c[nH]c |
| Compound Name | (1S,18S,19R,20S)-19-ethenyl-7-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15-pentaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.195 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.983892200000001 |
| Inchi | InChI=1S/C26H30N2O9/c1-2-12-14-8-18-20-13(15-7-11(30)3-4-17(15)27-20)5-6-28(18)24(34)16(14)10-35-25(12)37-26-23(33)22(32)21(31)19(9-29)36-26/h2-4,7,10,12,14,18-19,21-23,25-27,29-33H,1,5-6,8-9H2/t12-,14+,18+,19-,21-,22+,23-,25+,26+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(N4)C=CC(=C6)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Orientalis (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all