Q77420475

[object Object]
Name(3s,5e,7r,8s,11e)-7,8,14,16-tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-2-benzoxacyclotetradecin-1-one
WikidataQ77420475
Mol. formulaC18H22O6
CAS registry number-
Mol. weight334.3644

Representations

Temporary LOTUS idLTS0103284
Name(3s,5e,7r,8s,11e)-7,8,14,16-tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-2-benzoxacyclotetradecin-1-one
Canonical SMILESC[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
2D SMILESCC1CC=CC(O)C(O)CCC=Cc2cc(O)cc(O)c2C(=O)O1
IUPAC name(3S,5E,7R,8S,11E)-7,8,14,16-tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1-one
InChIInChI=1S/C18H22O6/c1-11-5-4-8-15(21)14(20)7-3-2-6-12-9-13(19)10-16(22)17(12)18(23)24-11/h2,4,6,8-11,14-15,19-22H,3,5,7H2,1H3/b6-2+,8-4+/t11-,14-,15+/m0/s1
InChIKeyNHAQNKDEUQPSIX-DXOCLGOBSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1Cc2ccccc2C=CCCCCC=CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Aigialaceae  Aigialus  Aigialus parvus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Melia  Melia azedarach Wikidata logo
 Eukaryota  Fungi  Ascomycota  Nectriaceae  Fusarium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesMacrolidesZearalenones

Molecular Properties

Total atom number46
Heavy atom number24
Bond count25
Number of carbons18
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.01
Alogp2.29
Alogp25.26
Apol 51.1614
Bpol 26.9246
EccentricConnectivityIndexDescriptor 413
FmfDescriptor 0.75
Fsp3 0.3889
FragmentComplexityDescriptor 1657.06
PetitjeanNumber 0.3
LipinskiRuleOf5Failures 0
WienerPathNumber1282
Xlogp 2.743
ZagrebIndex 118
TopoPSA 107.22