16,27-dimethyl 14,25-diethyl-24,32-dihydroxy-31-methoxy-33-oxo-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.1⁶,⁹.0²,²³.0³,²¹.0⁵,¹⁹.0⁶,¹⁷.0¹¹,¹³.0²⁸,³⁶.0³⁰,³⁵.0³⁶,³⁹.0¹⁴,⁴⁰]tetraconta-3,5(19),16,2
AlkaPlorer ID: AK263358
Synonym: None
IUPAC Name: dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,32-dihydroxy-31-methoxy-33-oxo-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,29,31,34-octaene-16,27-dicarboxylate
Structure
SMILES: CC[C@@]12CC(C(=O)OC)=C3N=C4C(=CC(=O)C(O)=C4OC)[C@@]34CCN([C@@H]3C5=CC6=C(C=C5O[C@@H]3[C@H]1O)NC1=C(C(=O)OC)C[C@]3(CC)[C@@H]5O[C@@H]5CN5CC[C@@]16[C@@H]53)[C@H]42
InChI: InChI=1S/C43H46N4O10/c1-6-40-15-19(36(51)54-4)33-43(22-13-24(48)29(49)30(53-3)27(22)45-33)9-11-47(39(40)43)28-18-12-21-23(14-25(18)56-31(28)34(40)50)44-32-20(37(52)55-5)16-41(7-2)35-26(57-35)17-46-10-8-42(21,32)38(41)46/h12-14,26,28,31,34-35,38-39,44,49-50H,6-11,15-17H2,1-5H3/t26-,28-,31+,34-,35-,38+,39+,40-,41-,42+,43+/m1/s1
InChIKey: OOLHCCPNGZDTFV-VHAPPMNBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana corymbosa | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 778.8589999999998
TPSA？: 171.98999999999998
MolLogP？: 3.276600000000003
Number of H-Donors: 3
Number of H-Acceptors: 14
RingCount: 12
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.8b00919 |
| Homo sapiens | HCT-116 | IC50 | 500.0 | nM | 10.1021/acs.jnatprod.8b00919 |
| Homo sapiens | HT-29 | IC50 | 1000.0 | nM | 10.1021/acs.jnatprod.8b00919 |
| Homo sapiens | KB | IC50 | 10.0 | nM | 10.1016/j.ejmech.2020.112359 |
| Homo sapiens | KB/VJ300 | IC50 | 2900.0 | nM | 10.1021/acs.jnatprod.8b00919 |
| Homo sapiens | KB/VJ300 | IC50 | 4200.0 | nM | 10.1021/acs.jnatprod.8b00919 |
| Homo sapiens | LNCaP | IC50 | 1000.0 | nM | 10.1021/acs.jnatprod.8b00919 |
| Homo sapiens | MCF7 | IC50 | 700.0 | nM | 10.1021/acs.jnatprod.8b00919 |
| Homo sapiens | MDA-MB-231 | IC50 | 800.0 | nM | 10.1021/acs.jnatprod.8b00919 |
| Homo sapiens | MRC5 | IC50 | 4000.0 | nM | 10.1021/acs.jnatprod.8b00919 |
| Homo sapiens | PC-3 | IC50 | 500.0 | nM | 10.1021/acs.jnatprod.8b00919 |
| None | Epidermoid carcinoma cell line | IC50 | 2900.0 | nM | 10.1016/j.ejmech.2020.112359 |
| None | Unchecked | IC50 | 10.0 | nM | 10.1021/acs.jnatprod.8b00919 |