Undulatin
PubChem CID: 3083985
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| Compound Synonyms | UNDULATINE, Undulatin, 6882-09-3, 3FMI5M8S6J, UNII-3FMI5M8S6J, DTXSID80218924, (1S,13R,15R,16S,18R)-9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-triene, 1beta,2beta-Epoxy-3alpha,7-dimethoxycrinan, 1.BETA.,2.BETA.-EPOXY-3.ALPHA.,7-DIMETHOXYCRINAN, Crinan, 1,2-epoxy-3,7-dimethoxy-, (1beta,2beta,3alpha)-, (1AS,2R,3AR,4S,10BS,10CR)-1A,3,3A,10C-TETRAHYDRO-2,6-DIMETHOXY-2H,5H-4,10B-ETHANO(1,3)DIOXOLO(4,5-J)OXIRENO(A)PHENANTHRIDINE, 2H,5H-4,10B-ETHANO(1,3)DIOXOLO(4,5-J)OXIRENO(A)PHENANTHRIDINE, 1A,3,3A,10C-TETRAHYDRO-2,6-DIMETHOXY-, (1AS,2R,3AR,4S,10BS,10CR)-, 2H,5H-4,10B-ETHANO(1,3)DIOXOLO(4,5-J)OXIRENO(A)PHENANTHRIDINE, 1A,3,3A,10C-TETRAHYDRO-2,6-DIMETHOXY-, (1AS-(1A.ALPHA.,2.ALPHA.,3A.ALPHA.,4.BETA.,10B.BETA.,10C.ALPHA.))-, (1S,13R,15R,16S,18R)-9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo(10.6.2.01,13.02,10.04,8.016,18)icosa-2,4(8),9-triene, (2R,3S,4S,5S,6S)-6-((1S,4AS,7ar)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-1-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, (2R,3S,4S,5S,6S)-6-[(1S,4AS,7ar)-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, CHEMBL4589413, DTXCID30141415, Q27896783, 106310-30-9, 2H,5H-4,10B-ETHANO(1,3)DIOXOLO(4,5-J)OXIRENO(A)PHENANTHRIDINE, 1A,3,3A,10C-TETRAHYDRO-2,6-DIMETHOXY-, (1AS-(1AALPHA,2ALPHA,3AALPHA,4BETA,10BBETA,10CALPHA))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCC5(C4CCC4CC45)C3CC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids, Iridoids monoterpenoids, Isoquinoline alkaloids |
| Deep Smiles | CO[C@@H]C[C@H]NCC[C@]5[C@@H][C@H]9O3)))ccC7)cOC))ccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1OC2CC3CN4CCC5(C3CC2O1)C1OC1CCC45 |
| Classyfire Subclass | Crinine- and haemanthamine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,13R,15R,16S,18R)-9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-triene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO5 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)C13CCN(C2)C1CCC1OC13 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHXKHSUJQVCHTA-NWVCDLTISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.866 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.406 |
| Synonyms | undulatine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC, C[C@H]1O[C@H]1C, c1cOCO1, cOC |
| Compound Name | Undulatin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 331.4 |
| 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 |
| Esol | -2.8231312000000006 |
| Inchi | InChI=1S/C18H21NO5/c1-20-11-6-13-18(17-16(11)24-17)3-4-19(13)7-9-10(18)5-12-15(14(9)21-2)23-8-22-12/h5,11,13,16-17H,3-4,6-8H2,1-2H3/t11-,13-,16+,17+,18+/m1/s1 |
| Smiles | CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)[C@@H]6[C@H]1O6 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alternanthera Philoxeroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amaryllis Belladonna (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Psorothamnus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:npass_chem_all