Isochondrodendrine
PubChem CID: 197726
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| Compound Synonyms | Isochondrodendrine, Isochondodendrine, Isobebeerine, 477-62-3, d-Isochondrodendrine, Isobebeerin, Isochondodendrin, O7,O7'-Didemethylcycleanine, (R,R)-Isochondodendrine, RZ4K59A9CN, CHEBI:5996, (11R,26R)-5,20-dimethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene-4,19-diol, NSC-77035, Isochondrodendrin, d-Isochondodendrine, EINECS 207-517-2, NSC 77035, UNII-RZ4K59A9CN, O(sup 7),O(sup 7')-Didemethylcycleanine, Cycleanine, O7,O7'-didemethyl-, Cycleanine, O(sup 7),O(sup 7')-didemethyl-, Cycleanine,O7'-didemethyl-, (+)-ISOCHONDRODENDRINE, CHONDODENDRINE (D-ISO), ISOCHONDRODENDRINE [MI], (R,R)-ISOCHONDRODENDRINE, CHEMBL1169628, DTXSID20197249, ISOCHONDRODENDRINE, (+)-, XIOGHHPVBVXQIV-VSGBNLITSA-N, HY-N5017, NSC77035, AKOS040733467, XI172997, CS-0032080, NS00031724, C09543, Q27106971, (12AR,24AR)-2,3,12A,13,14,15,24,24A-OCTAHYDRO-5,17-DIMETHOXY-1,13-DIMETHYL-8,11:20,23-DIETHENO-1H,12H-(1,10)DIOXACYCLOOCTADECINO(2,3,4-IJ:11,12,13-IJ)DIISOQUINOLINE-6,18-DIOL, 8,11:20,23-DIETHENO-1H,12H-(1,10)DIOXACYCLOOCTADECINO(2,3,4-IJ:11,12,13-I'J')DIISOQUINOLINE-6,18-DIOL, 2,3,12A,13,14,15,24,24A-OCTAHYDRO-5,17-DIMETHOXY-1,13-DIMETHYL-, (12AR,24AR)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC3CC4CCC(CC4)CC4CCCC5CCCC(CC6CCC(CC6)CC(C1)C23)C54 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]c6cc%10O))Occcccc6))C[C@H]NC)CCcc6cOccccC%22)cc6)))))))cO)cc6)OC))))))))))))))))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CCNC3CC4CCC(CC4)OC4CCCC5CCNC(CC6CCC(CC6)OC(C1)C23)C54 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (11R,26R)-5,20-dimethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene-4,19-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H38N2O6 |
| Scaffold Graph Node Bond Level | c1cc2c3c(c1)Oc1ccc(cc1)CC1NCCc4cccc(c41)Oc1ccc(cc1)CC3NCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIOGHHPVBVXQIV-VSGBNLITSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.086 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.871 |
| Synonyms | d-isochondrodendrine, isochondodendrine, isochondrodendrine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Isochondrodendrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.585125963636366 |
| Inchi | InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC |
| Nring | 10.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Laciniatum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cyclea Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cyclea Peltata (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Cyclea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Heracleum Wallichii (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Petasites Albus (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Stephania Elegans (Plant) Rel Props:Reference:ISBN:9788185042114 - 11. Outgoing r'ship
FOUND_INto/from Stephania Hernandiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Tupistra Wattii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all