Antofine
PubChem CID: 639288
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| Compound Synonyms | antofine, (-)-antofine, 32671-82-2, (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine, DTXSID301318734, dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,6-trimethoxy-, (13aR)-, 2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 7-Demethoxytylophorine, (R)-antofine, (R)-(-)-antofine, CHEMBL228286, SCHEMBL12780400, CHEBI:143911, DTXCID301748533, GLXC-01651, HY-N8052, DA-50617, CS-0139037, (R)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 2,3,6-trimethoxy-9,10,11,12,12a,13-hexahydro-9a-aza-cyclopenta[b]triphenylene, 9,11,12,13,13a,14-hexahydro-2,3,6-trimethoxydibenzo[f,h]pyrrolo[1,2-b]isoquinoline, (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline, InChI=1/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s |
|---|---|
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., P08183 |
| Iupac Name | (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C23H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NCVWJDISIZHFQS-CQSZACIVSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -5.827 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.638 |
| Compound Name | Antofine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 363.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 363.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.277937103703704 |
| Inchi | InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryonia Cretica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tylophora Tanakae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all