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name Structure Reference Source Properties Activities Metabolism

methyl (1R,3R,4R,10S,14S,15R,18R,19S)-18-formyl-15,19-dihydroxy-14-methyl-12-azahexacyclo[10.6.1.1¹,⁴.0¹⁰,¹⁸.0¹⁵,¹⁹.0⁷,²⁰]icosa-7(20),16-diene-3-carboxylate

AlkaPlorer ID: AK056280

Synonym: None

IUPAC Name: methyl (1R,3R,4R,10S,14S,15S,18R,19S)-18-formyl-15,19-dihydroxy-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosa-7(20),16-diene-3-carboxylate

Structure

SMILES: COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@H](C)[C@@](O)(C=C[C@@]52C=O)[C@]63O)CC[C@@H]41

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InChI: InChI=1S/C23H29NO5/c1-13-10-24-11-15-5-3-14-4-6-16-17(19(26)29-2)9-21(18(14)16)20(15,12-25)7-8-22(13,27)23(21,24)28/h7-8,12-13,15-17,27-28H,3-6,9-11H2,1-2H3/t13-,15+,16+,17+,20+,21+,22-,23-/m0/s1

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InChIKey: XTASVYATQQWPQB-QRVZBPJDSA-N

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Properties Information

Molecule Weight: 399.48700000000014

TPSA？: 87.07000000000001

MolLogP？: 1.4223999999999994

Number of H-Donors: 2

Number of H-Acceptors: 6

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Artemia salina Artemia salina Activity 80.56 % 10.1021/np200960z
Artemia salina Artemia salina Activity nan None 10.1021/np200960z
Homo sapiens A549 IC50 40000.0 nM 10.1021/np200960z
Homo sapiens HL-60 IC50 40000.0 nM 10.1021/np200960z
Homo sapiens MCF7 IC50 40000.0 nM 10.1021/np200960z
Homo sapiens SMMC-7721 IC50 40000.0 nM 10.1021/np200960z
Homo sapiens SW480 IC50 40000.0 nM 10.1021/np200960z

Metabolism Information