3beta-Isodihydrocadambine
PubChem CID: 188431
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| Compound Synonyms | 3beta-Isodihydrocadambine, methyl (1R,14R,15S,16S,20S)-14-(hydroxymethyl)-16-[(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),4,6,8,18-pentaene-19-carboxylate, methyl (1R,14R,15S,16S,20S)-14-(hydroxymethyl)-16-((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),4,6,8,18-pentaene-19-carboxylate, 3??-Isodihydrocadambine, CHEMBL4566667, SCHEMBL17088392, DTXSID20977548, AKOS040763167, Methyl 19-(hexopyranosyloxy)-21-(hydroxymethyl)-16,17-didehydro-18-oxayohimban-16-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC4C(CCC5C6CCCCC6CC45)CC23)CC1 |
| Np Classifier Class | Corynanthe type, Iridoids monoterpenoids |
| Deep Smiles | OC[C@H][C@H][C@@H]OC=C[C@H]6C[C@H]N%10CCcc6[nH]cc5cccc6)))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CC4C5NC6CCCCC6C5CCN4CC32)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,14R,15S,16S,20S)-14-(hydroxymethyl)-16-[(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),4,6,8,18-pentaene-19-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34N2O10 |
| Scaffold Graph Node Bond Level | C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2C(OC2CCCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCECVXQMCZMWDG-QLIJHQAKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5925925925925926 |
| Logs | -2.006 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.031 |
| Synonyms | 3alpha-isodihydrocadambine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c[nH]c |
| Compound Name | 3beta-Isodihydrocadambine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.221 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 546.6 |
| 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 |
| Esol | -2.738921830769233 |
| Inchi | InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-31)38-27)20-14(15)8-17-21-13(6-7-29(17)18(20)9-30)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17-,18+,19-,20+,22-,23+,24-,26+,27+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]3C4=C(CCN3[C@H]2CO)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Neonauclea Purpurea (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all