CID 21723831
PubChem CID: 21723831
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| Compound Synonyms | Cadambine, 54422-49-0, HY-N9572, AKOS040763156, CS-0201402, Methyl (1S,15S,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC45CC(CC4CCC4C6CCCCC6CC45)C23)CC1 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@H]CN[C@]O5)C7)c[nH]ccc5CC9)))cccc6))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CC45OC(CN4CCC4C6CCCCC6NC45)C32)OC1 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,15S,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32N2O10 |
| Scaffold Graph Node Bond Level | C1=CC2CC34OC(CN3CCc3c4[nH]c4ccccc34)C2C(OC2CCCCO2)O1 |
| Inchi Key | OVRROYYXOBYCSR-QUXSSVLGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cadambine |
| Esol Class | Soluble |
| Functional Groups | CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c[C@]1(C)OCCN1C, c[nH]c |
| Compound Name | CID 21723831 |
| Exact Mass | 544.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.206 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 544.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17-,18-,19+,20-,21+,22-,25+,26+,27+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@]34C5=C(CCN3C[C@H]2O4)C6=CC=CC=C6N5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Haldina Cordifolia (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Neonauclea Purpurea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8814946