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Bouvardin

AlkaPlorer ID: AK011062

Synonym: NSC 259968

IUPAC Name: 17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

Structure

SMILES: COC1=CC=C(CC2C(=O)NC(C)C(=O)N(C)C3C(=O)N(C)C(CC4=CC=C(O)C(=C4)OC4=CC=C(C=C4)C3O)C(=O)NC(C)C(=O)NC(C)C(=O)N2C)C=C1

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InChI: InChI=1S/C40H48N6O10/c1-21-35(49)42-22(2)38(52)44(4)29(18-24-8-13-27(55-7)14-9-24)37(51)43-23(3)39(53)46(6)33-34(48)26-11-15-28(16-12-26)56-32-20-25(10-17-31(32)47)19-30(36(50)41-21)45(5)40(33)54/h8-17,20-23,29-30,33-34,47-48H,18-19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)

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InChIKey: TWOWSRSKGJSZHZ-UHFFFAOYSA-N

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Reference

PubChem CID: 429598

CAS: 64755-14-2

COCONUT: CNP0229595

Properties Information

Molecule Weight: 772.8560000000002

TPSA？: 207.15

MolLogP？: 1.0340000000000047

Number of H-Donors: 5

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 14.96 nM None
Homo sapiens A498 GI50 22.03 nM None
Homo sapiens A549 GI50 35.32 nM None
Homo sapiens ACHN GI50 89.13 nM None
Homo sapiens Ataxin-2 Potency 211.9 nM None
Homo sapiens BT-549 GI50 10.0 nM None
Homo sapiens CAKI-1 GI50 51.17 nM None
Homo sapiens CCRF-CEM GI50 1.303 nM None
Homo sapiens COLO 205 GI50 20.61 nM None
Homo sapiens DLD-1 GI50 320.63 nM None
Homo sapiens DMS-114 GI50 1.449 nM None
Homo sapiens DMS-273 GI50 12.27 nM None
Homo sapiens DNA polymerase iota Potency 89125.1 nM None
Homo sapiens DU-145 GI50 10.0 nM None
Homo sapiens EKVX GI50 26.06 nM None
Homo sapiens Geminin Potency 65.1 nM None
Homo sapiens Geminin Potency 259.3 nM None
Homo sapiens Glucagon-like peptide 1 receptor Potency 1122.0 nM None
Homo sapiens Guanine nucleotide-binding protein G(s), subunit alpha Potency 11220.2 nM None
Homo sapiens HCC 2998 GI50 39.08 nM None
Homo sapiens HCT-116 GI50 1.807 nM None
Homo sapiens HCT-15 GI50 657.66 nM None
Homo sapiens HEK293 Potency 100.0 nM None
Homo sapiens HL-60 GI50 3.083 nM None
Homo sapiens HOP-18 GI50 1.945 nM None
Homo sapiens HOP-62 GI50 28.38 nM None
Homo sapiens HOP-92 GI50 13.65 nM None
Homo sapiens Hs-578T GI50 10.0 nM None
Homo sapiens HT-29 GI50 17.82 nM None
Homo sapiens IGROV-1 GI50 16.22 nM None
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 461.1 nM None
Homo sapiens K562 GI50 17.91 nM None
Homo sapiens KM12 GI50 2.148 nM None
Homo sapiens KM-20L2 GI50 24.6 nM None
Homo sapiens LOX IMVI GI50 2.254 nM None
Homo sapiens M14 GI50 27.48 nM None
Homo sapiens M19-MEL GI50 12.97 nM None
Homo sapiens Malme-3M GI50 17.14 nM None
Homo sapiens MCF7 GI50 12.5 nM None
Homo sapiens MDA-MB-231 GI50 10.0 nM None
Homo sapiens MDA-MB-435 GI50 10.0 nM None
Homo sapiens MDA-N GI50 3.475 nM None
Homo sapiens MOLT-4 GI50 16.18 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 6.5 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 11.6 nM None
Homo sapiens NCI/ADR-RES GI50 212.32 nM None
Homo sapiens NCI-H226 GI50 4.592 nM None
Homo sapiens NCI-H23 GI50 15.96 nM None
Homo sapiens NCI-H322M GI50 5.37 nM None
Homo sapiens NCI-H460 GI50 16.67 nM None
Homo sapiens NCI-H522 GI50 12.5 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 410.9 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 1299.5 nM None
Homo sapiens OVCAR-3 GI50 11.3 nM None
Homo sapiens OVCAR-4 GI50 6.637 nM None
Homo sapiens OVCAR-5 GI50 30.27 nM None
Homo sapiens OVCAR-8 GI50 20.99 nM None
Homo sapiens Paired box protein Pax-8 AC50 260.0 nM None
Homo sapiens PC-3 GI50 10.02 nM None
Homo sapiens RPMI-8226 GI50 14.0 nM None
Homo sapiens RXF 393 GI50 39.63 nM None
Homo sapiens SF-268 GI50 12.5 nM None
Homo sapiens SF-295 GI50 13.77 nM None
Homo sapiens SF-539 GI50 13.55 nM None
Homo sapiens SK-MEL-2 GI50 12.5 nM None
Homo sapiens SK-MEL-28 GI50 2.228 nM None
Homo sapiens SK-MEL-5 GI50 7.464 nM None
Homo sapiens SK-OV-3 GI50 23.55 nM None
Homo sapiens SN12C GI50 18.03 nM None
Homo sapiens SN12K1 GI50 2.624 nM None
Homo sapiens SNB-19 GI50 3.917 nM None
Homo sapiens SNB-75 GI50 13.71 nM None
Homo sapiens SNB-78 GI50 1.875 nM None
Homo sapiens SR GI50 10.0 nM None
Homo sapiens SW-620 GI50 18.07 nM None
Homo sapiens T47D GI50 10.0 nM None
Homo sapiens TK-10 GI50 335.74 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 16.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 20.6 nM None
Homo sapiens U-251 GI50 1.239 nM None
Homo sapiens UACC-257 GI50 7.096 nM None
Homo sapiens UACC-62 GI50 13.84 nM None
Homo sapiens UO-31 GI50 824.14 nM None
Homo sapiens XF498 GI50 13.09 nM None
Mus musculus P388 GI50 3.733 nM None
Mus musculus P388/ADR GI50 2264.64 nM None
None Unchecked Potency 73.1 nM None
None Unchecked Potency 82.0 nM None
None Unchecked Potency 89.1 nM None
None Unchecked Potency 316.2 nM None
None Unchecked Potency 1636.0 nM None
None Unchecked Potency 1835.6 nM None
None Unchecked Potency 35481.3 nM None

Metabolism Information