4-Ethyl-4-hydroxy-9-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
PubChem CID: 494089
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| Compound Synonyms | Methoxycamptothecin, CAMPTOTHECIN,10-METHOXY, NSC111533, SCHEMBL9384862, 1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione,4-ethyl-4-hydroxy-9-methoxy-, (S)-, 4-Ethyl-4-hydroxy-9-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, MFCD11975376, PD118656, SY311860, {1H-Pyrano[3',4':6,} {7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione,} 4-ethyl-4-hydroxy-9-methoxy-, (S)-, 19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.0(2),(1)(1).0?,?.0(1)?,(2)?]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione, 4-Ethyl-4-hydroxy-9-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(C1)CC1C3CC4CCCCC4CC3CC1C2C |
| Np Classifier Class | Pyrroloquinoline alkaloids |
| Deep Smiles | CCCO)C=O)OCcc6cc-cncccccc6cc%10Cn%13c%17=O))))))))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Camptothecins |
| Scaffold Graph Node Level | OC1CC2CC3C4NC5CCCCC5CC4CN3C(O)C2CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione |
| Prediction Hob | 1.0 |
| Class | Camptothecins |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H18N2O5 |
| Scaffold Graph Node Bond Level | O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLFJSYOEEYWQMR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.731 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.901 |
| Synonyms | camptothecin,10-methoxy |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c=O, cOC, cn(c)C, cnc |
| Compound Name | 4-Ethyl-4-hydroxy-9-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.122 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.146337942857143 |
| Inchi | InChI=1S/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3 |
| Smiles | CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Camptothecins |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ervatamia Heyneana (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Liukiuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Mungos (Plant) Rel Props:Reference:ISBN:9788185042084