Q105229557

[object Object]
Name(1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid
WikidataQ105229557
Mol. formulaC38H46N2O8
CAS registry number-
Mol. weight658.7819

Representations

Temporary LOTUS idLTS0139817
Name(1s,3z,6s,7r,8s,9r,10r,16r,18e,20r,21s,23s,24r,25s)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid
Canonical SMILESC=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)CCCC(=O)C3=C(/C=C\C(=O)[C@]24C(O)=N[C@@H](Cc2ccccc2)[C@@H]4[C@@H]1C)[C@]1(C(=N)O)[C@@H](O)[C@@H](O)[C@@H]1[C@H]3OC
2D SMILESC=C1C(C)C2C(Cc3ccccc3)N=C(O)C23C(=O)C=CC2=C(C(=O)CCCC(C)CC=CC3C1O)C(OC)C1C(O)C(O)C21C(=N)O
IUPAC name(1S,3Z,6S,7R,8S,9R,10R,16R,18E,20R,21S,23S,24R,25S)-25-benzyl-7,8,21,27-tetrahydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12-dioxo-26-azapentacyclo[18.7.0.0¹,²⁴.0⁵,¹¹.0⁶,⁹]heptacosa-3,5(11),18,26-tetraene-6-carboximidic acid
InChIInChI=1S/C38H46N2O8/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)37(24,29)27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)38(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8+,17-16-/t19-,20+,24-,25-,29-,30+,31+,32-,33-,34-,37+,38+/m0/s1
InChIKeyQXENAONMUSFVCF-QQWBOOKQSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1=CC23CC=CC4=C(CCCCCCC=CC3CCCC2C1Cc5ccccc5)CC6CCC46

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Didymellaceae  Boeremia  Boeremia exigua Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Cirsium  Cirsium arvense Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Sonchus  Sonchus arvensis Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Sonchus  Sonchus mauritanicus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsPseudoalkaloids (transamidation)|PseudoalkaloidsCytochalasan alkaloids|Cytochalasan alkaloids

Molecular Properties

Total atom number94
Heavy atom number48
Bond count53
Number of carbons38
Minimal number of rings6
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.02
Alogp2.3
Alogp25.28
Apol 106.1685
Bpol 55.4395
EccentricConnectivityIndexDescriptor 1230
FmfDescriptor 0.7083
Fsp3 0.5263
FragmentComplexityDescriptor 7545.1
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber7305
Xlogp 3.634
ZagrebIndex 270
TopoPSA 180.73