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name Structure Reference Source Properties Activities Metabolism

15,26-dimethyl (2R,6R,11S,12S,13S,22S,23S,24S,35R,38R,39R)-13,24-diethyl-11,12,23,32-tetrahydroxy-30,31-dimethoxy-21-oxa-1,9,17,28-tetraazaundecacyclo[22.13.1.1⁶,⁹.0²,²².0³,²⁰.0⁵,¹⁸.0⁶,¹⁶.0²⁷,³⁵.0²⁹,³⁴.0³⁵,³⁸.0¹³,³⁹]nonatriaconta-3(20),4,15,18,26,29(34),3

AlkaPlorer ID: AK053110

Synonym: None

IUPAC Name: dimethyl (2R,6R,11S,12S,13S,22S,23S,24S,35R,38R,39R)-13,24-diethyl-11,12,23,32-tetrahydroxy-30,31-dimethoxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),15,19,26,29,31,33-octaene-15,26-dicarboxylate

Structure

SMILES: CC[C@@]12CC(C(=O)OC)=C3NC4=CC5=C(C=C4[C@@]34CCN(C[C@H](O)[C@H]1O)[C@@H]24)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3NC4=C(OC)C(OC)=C(O)C=C4[C@@]34CCN1[C@@H]24

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InChI: InChI=1S/C44H52N4O11/c1-7-41-16-20(37(53)57-5)33-43(9-11-47(39(41)43)18-26(50)35(41)51)22-13-19-27(15-24(22)45-33)59-32-29(19)48-12-10-44-23-14-25(49)30(55-3)31(56-4)28(23)46-34(44)21(38(54)58-6)17-42(8-2,36(32)52)40(44)48/h13-15,26,29,32,35-36,39-40,45-46,49-52H,7-12,16-18H2,1-6H3/t26-,29+,32-,35+,36+,39-,40-,41+,42+,43-,44-/m0/s1

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InChIKey: ALIDLIQYGLJLJE-CMMMEIDRSA-N

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Properties Information

Molecule Weight: 812.9169999999999

TPSA？: 191.75

MolLogP？: 2.951200000000001

Number of H-Donors: 6

Number of H-Acceptors: 15

RingCount: 11

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 2100.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens HT-29 IC50 1700.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens KB/VJ300 IC50 10000.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens LNCaP IC50 300.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens MCF7 IC50 1200.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens MDA-MB-231 IC50 10000.0 nM 10.1021/acs.jnatprod.8b00919
Homo sapiens PC-3 IC50 2500.0 nM 10.1021/acs.jnatprod.8b00919
None Unchecked IC50 700.0 nM 10.1021/acs.jnatprod.8b00919

Metabolism Information