Cleomycin B2
AlkaPlorer ID: AK030862
Synonym: 'Cleomycin B2'
IUPAC Name: [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[2-[2-[4-[4-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-(2-hydroxycyclopropyl)-2-oxoethyl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
Structure
SMILES: CC1=C(C(O)=NC(C(O)=NC(C)C(O)C(C)C(O)=NC(C(O)=NCCC2=NC(C3=NC(C(O)=NCCCCNC(=N)N)=CS3)=CS2)C2CC2O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC(=N)O)C2O)C2=CN=CN2)N=C(C(CC(=N)O)NCC(N)C(=N)O)NC1=N
InChI: InChI=1S/C56H84N20O21S2/c1-19-33(73-46(76-44(19)59)24(11-31(58)80)68-12-23(57)45(60)86)50(90)75-35(41(25-13-64-18-69-25)95-54-43(39(84)37(82)29(14-77)94-54)96-53-40(85)42(97-56(63)92)38(83)30(15-78)93-53)51(91)70-21(3)36(81)20(2)47(87)74-34(22-10-28(22)79)49(89)66-9-6-32-71-27(17-98-32)52-72-26(16-99-52)48(88)65-7-4-5-8-67-55(61)62/h13,16-18,20-24,28-30,34-43,53-54,68,77-79,81-85H,4-12,14-15,57H2,1-3H3,(H2,58,80)(H2,60,86)(H2,63,92)(H,64,69)(H,65,88)(H,66,89)(H,70,91)(H,74,87)(H,75,90)(H2,59,73,76)(H4,61,62,67)
InChIKey: XPYHAZSXGPLDMD-UHFFFAOYSA-N
Reference
Chemistry of bleomycin. XXVII. Cleomycin, a new family of bleomycin-phleomycin group.
PubChem CID: 188272
LOTUS: LTS0085036
COCONUT: CNP0289169
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces verticillus | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1437.5410000000015
TPSA？: 710.1200000000002
MolLogP？: -2.693430000000009
Number of H-Donors: 27
Number of H-Acceptors: 31
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|