Q105227873

[object Object]
Name6,12-dihydroxy-5,7,13,14-tetramethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
WikidataQ105227873
Mol. formulaC18H14O10
CAS registry number-
Mol. weight390.2985

Representations

Temporary LOTUS idLTS0068678
Name6,12-dihydroxy-5,7,13,14-tetramethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
Canonical SMILESCOc1c(OC)c2oc(=O)c3c(OC)c(O)c(OC)c4oc(=O)c(c1O)c2c43
2D SMILESCOc1c(OC)c2oc(=O)c3c(OC)c(O)c(OC)c4oc(=O)c(c1O)c2c43
IUPAC name6,12-dihydroxy-5,7,13,14-tetramethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
InChIInChI=1S/C18H14O10/c1-23-11-8-6-5-7(17(21)27-12(6)15(25-3)10(11)20)9(19)14(24-2)16(26-4)13(5)28-18(8)22/h19-20H,1-4H3
InChIKeyQTQKYSFIBIIGRT-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cccc3c2-c4c(OC3)cccc4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rhabdodendraceae  Rhabdodendron  Rhabdodendron amazonicum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Rhabdodendraceae  Rhabdodendron  Rhabdodendron macrophyllum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rhabdodendraceae  Rhabdodendron  Rhabdodendron macrophyllum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsCoumarins|Coumarins|Simple coumarins

Molecular Properties

Total atom number42
Heavy atom number28
Bond count31
Number of carbons18
Minimal number of rings4
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1
Alogp2.21
Alogp24.87
Apol 49.0351
Bpol 28.7169
EccentricConnectivityIndexDescriptor 461
FmfDescriptor 0.5714
Fsp3 0.2222
FragmentComplexityDescriptor 1269.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1633
Xlogp 2.45
ZagrebIndex 158
TopoPSA 137.8