Q104402522

[object Object]
Name3,6,9,12-tetrahydroxy-2-{[1-hydroxy-2-({hydroxy[1-(5-hydroxy-3,4-dihydro-2h-pyrrole-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-5-isopropyl-11-(sec-butyl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylic acid
WikidataQ104402522
Mol. formulaC45H57N9O11
CAS registry number-
Mol. weight899.9895

Representations

Temporary LOTUS idLTS0088053
Name3,6,9,12-tetrahydroxy-2-{[1-hydroxy-2-({hydroxy[1-(5-hydroxy-3,4-dihydro-2h-pyrrole-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-5-isopropyl-11-(sec-butyl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylic acid
Canonical SMILESCCC(C)C1N=C(O)CN=C(O)C(C(C)C)N=C(O)C(N=C(O)C(Cc2ccc(O)cc2)N=C(O)C2CCCN2C(=O)C2CCC(O)=N2)n2cc(c3ccccc32)CC(C(=O)O)N=C1O
2D SMILESCCC(C)C1N=C(O)CN=C(O)C(C(C)C)N=C(O)C(N=C(O)C(Cc2ccc(O)cc2)N=C(O)C2CCCN2C(=O)C2CCC(O)=N2)n2cc(c3ccccc32)CC(C(=O)O)N=C1O
IUPAC name11-(butan-2-yl)-3,6,9,12-tetrahydroxy-2-{[1-hydroxy-2-({hydroxy[1-(5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylic acid
InChIInChI=1S/C45H57N9O11/c1-5-24(4)37-42(61)49-31(45(64)65)20-26-22-54(32-10-7-6-9-28(26)32)38(43(62)51-36(23(2)3)41(60)46-21-35(57)50-37)52-39(58)30(19-25-12-14-27(55)15-13-25)48-40(59)33-11-8-18-53(33)44(63)29-16-17-34(56)47-29/h6-7,9-10,12-15,22-24,29-31,33,36-38,55H,5,8,11,16-21H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,61)(H,50,57)(H,51,62)(H,52,58)(H,64,65)
InChIKeyHAUPTKIUBJOOOL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1=CCN=CCN=CC(N=CC(N=CC2N(CCC2)CC3N=CCC3)Cc4ccccc4)n5cc(c6ccccc65)CCN=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Lycium  Lycium chinense Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Amino acids and PeptidesOligopeptidesCyclic peptides

Molecular Properties

Total atom number122
Heavy atom number65
Bond count70
Number of carbons45
Minimal number of rings6
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.07
Alogp4.14
Alogp217.13
Apol 135.9292
Bpol 77.4288
EccentricConnectivityIndexDescriptor 2403
FmfDescriptor 0.7077
Fsp3 0.4889
FragmentComplexityDescriptor 11969.2
PetitjeanNumber 0.4783
LipinskiRuleOf5Failures 4
WienerPathNumber18531
Xlogp 2.885
ZagrebIndex 340
TopoPSA 310.9