(3E,5E,7E,9E,11E,15R,16R,23E,27E)-16,21,25,29,31-pentahydroxy-19-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-20,24,26,28,30,35-hexamethyl-13,17-dioxo-18,37-dioxa-14-azabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,23,27-heptaene-15-carboxylic acid
AlkaPlorer ID: AK148920
Synonym: None
IUPAC Name: (3E,5E,7E,9E,11E,15R,16R,23E,27E)-16,21,25,29,31-pentahydroxy-19-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-20,24,26,28,30,35-hexamethyl-13,17-dioxo-18,37-dioxa-14-azabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,23,27-heptaene-15-carboxylic acid
Structure
SMILES: C/C1=C\CC(O)C(C)C(C(N=C(O)C(C)C(O)CCC(C)C(O)/C(C)=C/C(C)(C)C(O)C(CC(C)C)N=C(O)/C=C/C(C)(C)C(=O)C(C)C(O)C(C)C)C(C)O)OC(=O)[C@H](O)[C@H](C(=O)O)N=C(O)/C=C/C=C/C=C/C=C/C=C/CC2CC(C)CC(CC(O)C(C)C(O)/C(C)=C/C(C)C1O)O2
InChI: InChI=1S/C78H127N3O19/c1-43(2)37-58(79-63(87)35-36-77(16,17)72(93)54(14)66(88)44(3)4)73(94)78(18,19)42-50(10)68(90)47(7)32-34-60(84)53(13)74(95)81-64(55(15)82)71-52(12)59(83)33-31-46(6)67(89)48(8)40-49(9)69(91)51(11)61(85)41-57-39-45(5)38-56(99-57)29-27-25-23-21-20-22-24-26-28-30-62(86)80-65(75(96)97)70(92)76(98)100-71/h20-28,30-31,35-36,40,42-45,47-48,51-61,64-71,73,82-85,88-92,94H,29,32-34,37-39,41H2,1-19H3,(H,79,87)(H,80,86)(H,81,95)(H,96,97)/b22-20+,23-21+,26-24+,27-25+,30-28+,36-35+,46-31+,49-40+,50-42+/t45?,47?,48?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,64?,65-,66?,67?,68?,69?,70-,71?,73?/m1/s1
InChIKey: OKERKBKCKMBUCN-ZFEGRHOGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1410.8760000000002
TPSA？: 389.9700000000001
MolLogP？: 10.051099999999998
Number of H-Donors: 14
Number of H-Acceptors: 18
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Rattus norvegicus | 3Y1 cell line | Activity | nan | None | 10.1021/acs.jnatprod.8b00180 |
| Rattus norvegicus | 3Y1 cell line | IC50 | 4.1 | nM | 10.1021/acs.jnatprod.8b00180 |