9-Methoxycamptothecin
PubChem CID: 123617
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| Compound Synonyms | 9-Methoxycamptothecin, 39026-92-1, 9-Methoxycamptothecine, Camptothecin, 9-methoxy-, NSC176323, NSC-176323, (19S)-19-ethyl-19-hydroxy-8-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione, (S)-4-ethyl-4-hydroxy-10-methoxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione, NSC 176323, CAMPTOTHECIN,9-METHOXY, CHEMBL522112, SCHEMBL1004508, DTXSID00192292, CHEBI:228847, XVMZDZFTCKLZTF-NRFANRHFSA-N, HY-N6011, MFCD03840473, ZB1864, AKOS037514539, NCGC00385478-01, DA-60631, MS-26164, NCI60_001450, PD125185, CS-0032150, F17695, (19S)-19-ethyl-19-hydroxy-8-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, (4S)-4-Ethyl-4-hydroxy-10-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione (ACI), 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-10-methoxy-, (S)- (ZCI), 9-Methoxycamptothecin, 9-Methoxycamptothecine, NSC 176323, (S)-4-ethyl-4-hydroxy-10-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, {1H-Pyrano[3',} {4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione-,} 4-ethyl-4-hydroxy-10-methoxy-, (S)-, 1H-Pyrano[3',7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione-, 4-ethyl-4-hydroxy-10-methoxy-, (S)-, NCGC00385478-01_C21H18N2O5_1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-10-methoxy-, (4S)- |
|---|---|
| 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 | CC[C@@]O)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;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (19S)-19-ethyl-19-hydroxy-8-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| 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 | XVMZDZFTCKLZTF-NRFANRHFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.761 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.635 |
| Synonyms | 9-methoxy camptothecin, 9-methoxycamptothecin, camptothecin, 9-methoxy |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c=O, cOC, cn(c)C, cnc |
| Compound Name | 9-Methoxycamptothecin |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -4.146337942857143 |
| Inchi | InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1 |
| Smiles | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC)N=C4C3=C2)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ervatamia Heyneana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nothapodytes Nimmoniana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Mungos (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Rugosa (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Tabernaemontana Alternifolia (Plant) Rel Props:Reference:ISBN:9770972795006