Cancentrine
PubChem CID: 101588305
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| Compound Synonyms | Cancentrine, UNII-72U0C7PAAV, 72U0C7PAAV, 29477-90-5, Spiro(benzo(2,3)(1)benzoxepino(6,5,4-ghi)indolizine-12(11H),6'(6'ah)-(4,11)methanobenzofuro(3',2':2,3)cyclopenta(1,2-C)pyridin)-11-one, 1,1',2,2',3',4',4'a,5'-octahydro-7-hydroxy-5,8,8'-trimethoxy-3'-methyl-, (4'S,4'as,6'S,6'as,11'br)-, (4'S-(4'alpha,4'abeta,6'beta,6'abeta,11'Bs*))-1,1',2,2',3',4',4'a,5'-octahydro-7-hydroxy-5,8,8'-trimethoxy-3'-methylspiro(benzo(2,3)(1)benzoxepino(6,5,4-ghi)indolizine-12(11H),6'(6'ah)-(4,11)methanobenzofuro(3',2':2,3)cyclopenta(1,2-C)pyridin, (4'S-(4'.ALPHA.,4'A.BETA.,6'.BETA.,6'A.BETA.,11'BS*))-1,1',2,2',3',4',4'A,5'-OCTAHYDRO-7-HYDROXY-5,8,8'-TRIMETHOXY-3'-METHYLSPIRO(BENZO(2,3)(1)BENZOXEPINO(6,5,4-GHI)INDOLIZINE-12(11H),6'(6'AH)-(4,11)METHANOBENZOFURO(3',2':2,3)CYCLOPENTA(1,2-C)PYRIDIN)-11-ONE, DTXSID40420147, (1'R,2'S,3S,5'S,13'S)-14-hydroxy-8',10,15-trimethoxy-14'-methylspiro(12-oxa-4-azapentacyclo(9.7.2.04,19.07,20.013,18)icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo(9.5.1.01,5.02,13.07,17)heptadeca-7,9,11(17)-triene)-2-one, (1'R,2'S,3S,5'S,13'S)-14-hydroxy-8',10,15-trimethoxy-14'-methylspiro[12-oxa-4-azapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7,9,11(17)-triene]-2-one, DTXCID20370994, (1'R,2'S,3R,5'S,13'S)-14-hydroxy-8',10,15-trimethoxy-14'-methylspiro(12-oxa-4-azapentacyclo(9.7.2.04,19.07,20.013,18)icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo(9.5.1.01,5.02,13.07,17)heptadeca-7,9,11(17)-triene)-2-one, (1'R,2'S,3R,5'S,13'S)-14-hydroxy-8',10,15-trimethoxy-14'-methylspiro[12-oxa-4-azapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7,9,11(17)-triene]-2-one, (4'S-(4'ALPHA,4'ABETA,6'BETA,6'ABETA,11'BS*))-1,1',2,2',3',4',4'A,5'-OCTAHYDRO-7-HYDROXY-5,8,8'-TRIMETHOXY-3'-METHYLSPIRO(BENZO(2,3)(1)BENZOXEPINO(6,5,4-GHI)INDOLIZINE-12(11H),6'(6'AH)-(4,11)METHANOBENZOFURO(3',2':2,3)CYCLOPENTA(1,2-C)PYRIDIN)-11-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2C3CCCCC3CC3CCCC4CCC(C2C43)C12CC1C3CCCC14C1C(CCCC1CC24)C3 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6OccO)cOC))ccc6C=C%11NCC%15))[C@@]C5=O))C[C@H][C@@][C@@H]5Occ5cC[C@@H]9NCC%11))C))))ccc6OC |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Benzoxepines |
| Scaffold Graph Node Level | OC1C2C3CCCCC3OC3CCCC4CCN(C2C43)C12CC1C3CC4CCCC5OC2C1(CCN3)C45 |
| Classyfire Subclass | Dibenzoxepines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1'R,2'S,3S,5'S,13'S)-14-hydroxy-8',10,15-trimethoxy-14'-methylspiro[12-oxa-4-azapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7,9,11(17)-triene]-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H34N2O7 |
| Scaffold Graph Node Bond Level | O=C1C2=C3c4c(cccc4Oc4ccccc42)CCN3C12CC1C3Cc4cccc5c4C1(CCN3)C2O5 |
| Inchi Key | XWPPHGONALRWBY-IQXPYEGDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cancentrine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cC1=C(c)N(C)CC1=O, cO, cOC, cOc |
| Compound Name | Cancentrine |
| Exact Mass | 606.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.237 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 606.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36-/m1/s1 |
| Smiles | CN1CC[C@@]23[C@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@@H]3[C@@]6(C4)C(=O)C7=C8N6CCC9=C8C(=C(C=C9)OC)OC1=C7C=CC(=C1O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Dicentra Canadensis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084