3-Dihydrocadambine
PubChem CID: 162138
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Dihydrocadambine, 3alpha-Dihydrocadambine, 54483-84-0, 3-dihydro-cadambine, 3, A-Dihydrocadambine, 3-alpha-Dihydrocadambine, methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate, D-Homooxayohimban-16-carboxylic acid, 16,17-didehydro-19-(beta-D-glucopyranosyloxy)-21-hydroxy-, methyl ester, (19-alpha,20-alpha,21-beta)-, Methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-(((2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-18-oxa-3,13-diazapentacyclo(11.9.0.0,.0,.0,)docosa-2(10),4,6,8,19-pentaene-20-carboxylic acid, methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-18-oxa-3,13-diazapentacyclo(11.9.0.02,10.04,9.016,21)docosa-2(10),4,6,8,19-pentaene-20-carboxylate, Methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxa-3,13-diazapentacyclo[11.9.0.0,.0,.0,]docosa-2(10),4,6,8,19-pentaene-20-carboxylic acid, CHEMBL4467154, DTXSID60969664, HY-N4209, AKOS040761123, DA-49634, CS-0032440, D-Homooxa-yohimban-16-carboxylic acid, 16,17-didehydro-19-(beta-D-glucopyranosyloxy)-21-hydroxy-, methyl ester, (19-alpha,20-alpha,21-beta)-, Methyl 4-(hexopyranosyloxy)-5-hydroxy-4,4a,5,6,8,9,14,14b,15,15a-decahydropyrano[4'',3'':4',5']azepino[1',2':1,2]pyrido[3,4-b]indole-1-carboxylate, Pyrano[4'',3'':4',5']azepino[1',2':1,2]pyrido[3,4-b]indole-1-carboxylic acid, 4-(-D-glucopyranosyloxy)-4,4a,5,6,8,9,14,14b,15,15a-decahydro-5-hydroxy-, methyl ester, (4S,4aS,5S,14bS,15aS)- |
|---|---|
| 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(CCC23)CCC2C3CCCCC3CC42)CC1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@H]O)CN[C@@H]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(OC2OCCC3CC4C5NC6CCCCC6C5CCN4CCC32)OC1 |
| Classyfire Subclass | Pyridoindoles |
| 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 (1S,15S,16S,17S,21S)-15-hydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34N2O10 |
| Scaffold Graph Node Bond Level | C1=CC2CC3c4[nH]c5ccccc5c4CCN3CCC2C(OC2CCCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNZGKRAKJFZQAY-SBAWYOAKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5925925925925926 |
| Logs | -2.151 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.036 |
| Synonyms | 3alpha-dihydrocadambine, 3beta-dihydrocadambine, 3α-dihydrocadambine |
| 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 | 3-Dihydrocadambine |
| 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 | -2.8049218307692327 |
| Inchi | InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-30)38-27)20-14(15)8-17-21-13(6-7-29(17)9-18(20)31)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(CCN3C[C@H]2O)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 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Neonauclea Purpurea (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all